[ CAS No. 26304-51-8 ] {[proInfo.proName]}

Name: 26304-51-8|Ethyl 3-methyl-1H-indole-2-carboxylate|97%
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Quality Control of [ 26304-51-8 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 26304-51-8 ]

CAS No. :	26304-51-8	MDL No. :	MFCD00225365
Formula :	C₁₂H₁₃NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OZQXZSIVKVCSDF-UHFFFAOYSA-N
M.W :	203.24	Pubchem ID :	593963
Synonyms :

Calculated chemistry of [ 26304-51-8 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.35
TPSA :	42.09 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	2.97
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	3.19
Consensus Log Po/w :	2.62

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.123 mg/ml ; 0.000606 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.0618 mg/ml ; 0.000304 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.0142 mg/ml ; 0.0000697 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Safety of [ 26304-51-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 26304-51-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 26304-51-8 ]

[ 26304-51-8 ] Synthesis Path-Downstream 1~51

1
[ 26304-51-8 ]
[ 74-89-5 ]
3-methyl-indole-2-carboxylic acid methylamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With methanol at 100℃;

Reference： [1]Johnson et al. [Journal of the American Chemical Society, 1945, vol. 67, p. 423,428][Journal of the American Chemical Society, 1947, vol. 69, p. 2370]

2
[ 26304-51-8 ]
[ 33186-56-0 ]

Yield	Reaction Conditions	Operation in experiment
80%	With lithium aluminium tetrahydride In diethyl ether at 0 - 20℃; for 2h;
80%	With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃;
73%	With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃;

With lithium aluminium tetrahydride; diethyl ether

Reference： [1]Jiang, Xiaojian; Yang, Junjie; Zhang, Feng; Yu, Pei; Yi, Peng; Sun, Yewei; Wang, Yuqiang [Organic Letters, 2016, vol. 18, # 13, p. 3154 - 3157]
[2]Jiang, Xiaojian; Yang, Junjie; Zhang, Feng; Yu, Pei; Yi, Peng; Sun, Yewei; Wang, Yuqiang [Advanced Synthesis and Catalysis, 2016, vol. 358, # 16, p. 2678 - 2683]
[3]An, Jing; Chang, Ning-Jie; Song, Li-Dong; Jin, Yu-Qin; Ma, Ying; Chen, Jia-Rong; Xiao, Wen-Jing [Chemical Communications, 2011, vol. 47, # 6, p. 1869 - 1871]
[4]Taylor [Helvetica Chimica Acta, 1950, vol. 33, p. 164,167][Helvetica Chimica Acta, 1954, vol. 34, p. 787]

3
[ 26304-51-8 ]
[ 14750-19-7 ]

Yield	Reaction Conditions	Operation in experiment
93%	With water; Selectfluor In acetonitrile at 20℃;
36%	With acetic acid; thallium(III) nitrate for 3.5h; Ambient temperature;
	With sulfuryl dichloride; acetic acid Behandeln des Reaktionsprodukts mit H₂O;

Reference： [1]Jiang, Xiaojian; Yang, Junjie; Zhang, Feng; Yu, Pei; Yi, Peng; Sun, Yewei; Wang, Yuqiang [Organic Letters, 2016, vol. 18, # 13, p. 3154 - 3157]
[2]Tani; Matsumoto; Aida; Arikawa; Nakane; Yokoyama; Murakami [Chemical and Pharmaceutical Bulletin, 1994, vol. 42, # 3, p. 443 - 453]
[3]Acheson et al. [Journal of the Chemical Society. Perkin transactions I, vol. I, p. 1979 595] Elks et al. [Journal of the Chemical Society, 1944, p. 629,631]

4
[ 167479-51-8 ]
[ 26304-51-8 ]

Yield	Reaction Conditions	Operation in experiment
	With ethanol; sulfuric acid
	With hydrogenchloride
	With hydrogenchloride In ethanol for 0.25h; Heating;

Reference： [1]Elks et al. [Journal of the Chemical Society, 1944, p. 616,628]
[2]Taylor [Helvetica Chimica Acta, 1950, vol. 33, p. 164,167][Helvetica Chimica Acta, 1954, vol. 34, p. 787] Andrisano; Vitali [Gazzetta Chimica Italiana, 1957, vol. 87, p. 949,953, 958]
[3]Kitano, Masafumi; Kojima, Atsuyuki; Nakano, Kazuhiro; Miyagishi, Akira; Noguchi, Tsuyoshi; Ohashi, Naohito [Chemical and Pharmaceutical Bulletin, 1999, vol. 47, # 11, p. 1538 - 1548]

5
[ 67-56-1 ]
[ 26304-51-8 ]
[ 106262-51-5 ]

Yield	Reaction Conditions	Operation in experiment
98%	With magnesium at 10℃; for 2.5h;

Reference： [1]Youn, In Kwon; Yon, Gyu Hwan; Pak, Chwang Siek [Tetrahedron Letters, 1986, vol. 27, # 21, p. 2409 - 2410]

6
[ 26304-51-8 ]
[ 98-88-4 ]
[ 78593-49-4 ]

Yield	Reaction Conditions	Operation in experiment
95%	With thallium (I) ethoxide In benzene

Reference： [1]Shafiee, A.; Sattari, S. [Synthesis, 1981, # 5, p. 389 - 390]

7
[ 26304-51-8 ]
[ 75-03-6 ]
[ 78593-47-2 ]

Yield	Reaction Conditions	Operation in experiment
65%	With thallium (I) ethoxide In benzene Heating;

Reference： [1]Shafiee, A.; Sattari, S. [Synthesis, 1981, # 5, p. 389 - 390]

8
[ 26304-51-8 ]
[ 75-36-5 ]
[ 78593-48-3 ]

Yield	Reaction Conditions	Operation in experiment
90%	With thallium (I) ethoxide In benzene

Reference： [1]Shafiee, A.; Sattari, S. [Synthesis, 1981, # 5, p. 389 - 390]

9
[ 26304-51-8 ]
[ 74-88-4 ]
[ 61838-90-2 ]

Yield	Reaction Conditions	Operation in experiment
90.4%	Stage #1: ethyl 3-methyl-indole-2-carboxylate With sodium hydride In N,N-dimethyl-formamide at 20℃; for 1h; Stage #2: methyl iodide In N,N-dimethyl-formamide at 20℃; for 5h;
89.9%	Stage #1: ethyl 3-methyl-indole-2-carboxylate With sodium hydride In N,N-dimethyl-formamide for 2h; Stage #2: methyl iodide In N,N-dimethyl-formamide	3.2 Step 2: Preparation of ethyl 1,3-dimethyl-1H-indole-2-carboxylate The product of the above step (1.3 g, 6.4 mmol) was dissolved in 10 mL of dry DMF, sodium hydrogen (184 mg, 7.68 mmol) was added, and after stirred for 2 h, iodomethane (448 μl, 7.68 mmol) was added and the reaction was continued until complete. 40 mL of water and ethyl acetate (350 mL) was added for extraction. The combined organic layer was washed with water (330 mL) and saturated NaCl solution (50 mL), dried over anhydrous Na2SO4 and filtered. The solvent was removed under reduced pressure, and the residue was isolated and purified by flash column chromatography (petroleum ether / ethyl acetate = 6/1, v / v) to afford the subject product 1.25 g, yield 89.9%. MS (ESI, m/z): 218(M +H)+.
80%	With thallium (I) ethoxide In benzene Heating;

Reference： [1]Kitano, Masafumi; Kojima, Atsuyuki; Nakano, Kazuhiro; Miyagishi, Akira; Noguchi, Tsuyoshi; Ohashi, Naohito [Chemical and Pharmaceutical Bulletin, 1999, vol. 47, # 11, p. 1538 - 1548]
[2]Current Patent Assignee: Shanghai Institute of Materia Medica (in: CAS); CHINESE ACADEMY OF SCIENCES - EP3470415, 2019, A1 Location in patent: Paragraph 0098; 0100
[3]Shafiee, A.; Sattari, S. [Synthesis, 1981, # 5, p. 389 - 390]

10
[ 26304-51-8 ]
[ 126400-15-5 ]

Yield	Reaction Conditions	Operation in experiment
74%	With pyridine; hydrazine hydrate for 2h; Heating;

Reference： [1]Rajur; Merwade; Basanagoudar; Kulkarni [Journal of Pharmaceutical Sciences, 1989, vol. 78, # 9, p. 780 - 782]

11
[ 5439-83-8 ]
[ 26304-51-8 ]

Yield	Reaction Conditions	Operation in experiment
84%	With perchloric acid; hydrogen In ethanol at 50℃; for 3h;

Reference： [1]Wadia, M. S.; Mali, R. S.; Tilve, S. G.; Yadav, V. J. [Synthesis, 1987, # 4, p. 401 - 404]

12
[ 94527-29-4 ]
[ 26304-51-8 ]

Yield	Reaction Conditions	Operation in experiment
40%	With triethyl phosphite at 170℃; for 3h;

Reference： [1]Mali; Yadav [Synthesis, 1984, vol. NO. 10, # 10, p. 862 - 865]

13
[ 26304-51-8 ]
[ 107-14-2 ]
[ 126718-09-0 ]

Yield	Reaction Conditions	Operation in experiment
79%	With sodium hydride In N,N-dimethyl-formamide 1) 60 deg C - 65 deg C, 2) r.t.;

Reference： [1]Rajur; Merwade; Hendi; Basanagoudar [Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1989, vol. 28, # 12, p. 1065 - 1068]

14
(2-acetyl-phenylamino)-(diethoxy-phosphoryl)-acetic acid ethyl ester [ No CAS ]
[ 26304-51-8 ]

Yield	Reaction Conditions	Operation in experiment
	With 1,8-diazabicyclo[5.4.0]undec-7-ene In toluene at 20℃;

Reference： [1]Nakamura, Yoshinori; Ukita, Tatsuzo [Organic Letters, 2002, vol. 4, # 14, p. 2317 - 2320]

15
[ 17507-56-1 ]
[ 551-93-9 ]
[ 26304-51-8 ]

Yield	Reaction Conditions	Operation in experiment
84%	Stage #1: ethyl 2-diazo-2-(diethoxyphosphoryl)acetate; 2-aminoacetophenone With dirhodium tetraacetate In toluene at 80℃; Stage #2: With 1,8-diazabicyclo[5.4.0]undec-7-ene In toluene at 20℃; Further stages.;

Reference： [1]Nakamura, Yoshinori; Ukita, Tatsuzo [Organic Letters, 2002, vol. 4, # 14, p. 2317 - 2320]

16
3-methyl-3H-indole-3-carboxylic acid ethyl ester [ No CAS ]
[ 26304-51-8 ]
[ 10590-73-5 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride In 1,4-dioxane at 110℃; for 6h;

Reference： [1]Liu, Kevin G.; Robichaud, Albert J.; Lo, Jennifer R.; Mattes, James F.; Cai, Yanxuan [Organic Letters, 2006, vol. 8, # 25, p. 5769 - 5771]

17
[ 600-18-0 ]
[ 64-17-5 ]
[ 100-63-0 ]
[ 26304-51-8 ]

Yield	Reaction Conditions	Operation in experiment
	Heating / reflux;	108.a a) 3-Methyl-1H-indole-2-carboxylic acid ethyl ester) A mixture of phenyl hydrazine (8.92 g), 2-oxo-butyric acid (10.11 g), TsOH mono hydrate (47.1 g) in EtOH (200 mL) was refluxed overnight, then cooled, the solids were filtered off and briefly washed with EtOH, all liquids were combined and concentrated to give a residue, which was subsequently partitioned between EtOAc and water, the organic phase was washed with sat. NaHCO3 solution, and sat. NaCl solution respectively, then dried over anhydrous sodium sulfate, filtered, concentrated and crystallized to give product (15.6 g). 1H NMR (200 MHz, CDCl3): δ (ppm)=8.65 (br, s, 1H), 7.63 (d, 1H), 7.40-7.10 (m, 3H), 4.40 (q, 2H, J=7.1 Hz), 2.61 (s, 3H), 1.43 (t, 3H, J=7.1 Hz).
	With toluene-4-sulfonic acid for 20h; Reflux;

Reference： [1]Current Patent Assignee: FIBROGEN, INC. - US2008/4309, 2008, A1 Location in patent: Page/Page column 64
[2]Greig, Iain R.; Baillie, Gemma L.; Abdelrahman, Mostafa; Trembleau, Laurent; Ross, Ruth A. [Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 18, p. 4403 - 4407]

18
C₁₂H₁₃NO₄ [ No CAS ]
[ 26304-51-8 ]

Yield	Reaction Conditions	Operation in experiment
84%	With triphenylphosphine In toluene for 16h; Heating;

Reference： [1]Sanz, Roberto; Escribano, Jaime; Pedrosa, Maria R.; Aguado, Rafael; Arnaiz, Francisco J. [Advanced Synthesis and Catalysis, 2007, vol. 349, # 4-5, p. 713 - 718]

19
[ 27772-62-9 ]
[ 26304-51-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: AcOH / 0.5 h / 60 °C 2: HCl / dioxane / 6 h / 110 °C

Reference： [1]Liu, Kevin G.; Robichaud, Albert J.; Lo, Jennifer R.; Mattes, James F.; Cai, Yanxuan [Organic Letters, 2006, vol. 8, # 25, p. 5769 - 5771]

20
[ 100-63-0 ]
[ 26304-51-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: AcOH / 0.5 h / 60 °C 2: HCl / dioxane / 6 h / 110 °C

Reference： [1]Liu, Kevin G.; Robichaud, Albert J.; Lo, Jennifer R.; Mattes, James F.; Cai, Yanxuan [Organic Letters, 2006, vol. 8, # 25, p. 5769 - 5771]

21
[ 551-93-9 ]
[ 26304-51-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: Rh₂(OAc)4 / toluene / 80 °C 2: DBU / toluene / 20 °C

Reference： [1]Nakamura, Yoshinori; Ukita, Tatsuzo [Organic Letters, 2002, vol. 4, # 14, p. 2317 - 2320]

22
[ 3770-50-1 ]
[ 26304-51-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 65 percent / CH₃COOH / methanol / 4 h / Heating 2: 84 percent / H₂, HClO₄ / 10percent Pd-C / ethanol / 3 h / 50 °C / 3620.04 Torr

Reference： [1]Wadia, M. S.; Mali, R. S.; Tilve, S. G.; Yadav, V. J. [Synthesis, 1987, # 4, p. 401 - 404]

23
[ 26304-51-8 ]
[ 78580-40-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: Anhydrous K₂CO₃, cupric oxide / pyridine / 18 h / Heating 2: 72 percent / Raney-nickel / methanol / 6 h / 3102.9 Torr

Reference： [1]Hendi, Shivakumar B.; Basanagoudar, L. D. [Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1981, vol. 20, # 4, p. 330 - 331]

24
[ 26304-51-8 ]
[ 78580-45-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: Anhydrous K₂CO₃, cupric oxide / pyridine / 18 h / Heating 2: 72 percent / Raney-nickel / methanol / 6 h / 3102.9 Torr 3: LAH / tetrahydrofuran / 8 h / Heating

Reference： [1]Hendi, Shivakumar B.; Basanagoudar, L. D. [Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1981, vol. 20, # 4, p. 330 - 331]

25
[ 26304-51-8 ]
[ 78364-77-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: Triton-B / dioxane / 3 h / 80 °C 2: LAH / diethyl ether / 10 h / Heating

Reference： [1]Hendi, Shivakumar B.; Basanagoudar, L. D. [Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1981, vol. 20, # 4, p. 288 - 289]

26
[ 26304-51-8 ]
[ 78364-87-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: Triton-B / dioxane / 3 h / 80 °C 2: hydrogen / Raney-nickel / methanol / 6 h / 3102.9 Torr

Reference： [1]Hendi, Shivakumar B.; Basanagoudar, L. D. [Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1981, vol. 20, # 4, p. 288 - 289]

27
[ 26304-51-8 ]
[ 26304-59-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: Triton-B / dioxane / 3 h / 80 °C 2: hydrogen / Raney-nickel / methanol / 6 h / 3102.9 Torr 3: sodium hydride / xylene / 4 h / Heating 4: LAH / tetrahydrofuran / 8 h / Heating

Reference： [1]Hendi, Shivakumar B.; Basanagoudar, L. D. [Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1981, vol. 20, # 4, p. 288 - 289]

28
[ 26304-51-8 ]
[ 26304-54-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: Triton-B / dioxane / 3 h / 80 °C 2: hydrogen / Raney-nickel / methanol / 6 h / 3102.9 Torr 3: sodium hydride / xylene / 4 h / Heating

Reference： [1]Hendi, Shivakumar B.; Basanagoudar, L. D. [Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1981, vol. 20, # 4, p. 288 - 289]

29
[ 26304-51-8 ]
2,10-dimethyl-pyrazino[1,2-a]indole-1,3,4-trione [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: methanol / 100 °C 2: benzene

Reference： [1]Johnson et al. [Journal of the American Chemical Society, 1945, vol. 67, p. 423,428][Journal of the American Chemical Society, 1947, vol. 69, p. 2370]

30
[ 26304-51-8 ]
[ 5257-24-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: lithium alanate; diethyl ether 2: potassium permanganate; acetone
	Multi-step reaction with 2 steps 1: lithium aluminium tetrahydride / tetrahydrofuran / 0 - 20 °C 2: 1,3-dichloro-5,5-dimethylhydantoin / ethyl acetate / 20 °C

Reference： [1]Taylor [Helvetica Chimica Acta, 1950, vol. 33, p. 164,167][Helvetica Chimica Acta, 1954, vol. 34, p. 787]
[2]Jiang, Xiaojian; Yang, Junjie; Zhang, Feng; Yu, Pei; Yi, Peng; Sun, Yewei; Wang, Yuqiang [Advanced Synthesis and Catalysis, 2016, vol. 358, # 16, p. 2678 - 2683]

31
[ 26304-51-8 ]
[ 70070-22-3 ]

Yield	Reaction Conditions	Operation in experiment
95%	With N-Bromosuccinimide; trifluoroacetic acid In tetrahydrofuran at 20℃; for 0.0833333h;	V.b; 13.b To a solution of ester 37 (2.6 g, 12.8 mmol) and CF3CO2H (2 mL) in THF (40 mL) was added NBS (2.3 g, 12.9 mmol) at room temperature. The reddish solution was stirred for 5 min, quenched with aqueous Na2S2O3, and extracted twice (40% EtOAc/hexane). The extract was washed with aqueous NaHCO3; dried (MgSO4) and concentrated to afford a solid. Flash chromatography (10% EtOAc/hexane) yielded 38 as a white solid (3.43 g, 95%): 1H NMR (300 MHz, CDCl3) δ 1.43 (t, J=7.1 Hz, 3, CO2CH2C3), 2.56 (s, 3, CH3), 4.42 (q, J=7.1 Hz, 2, CO2C2CH3), 7.25 (d, J=8.9 Hz, 1, ArH), 7.39 (dd, J=1.8, 8.9 Hz, 1, ArH), 7.80 (d, J=1.8 Hz, 1, ArH), 8.71 (br.s, 1, NH).

Reference： [1]Current Patent Assignee: SRI INTERNATIONAL INC - US2004/43965, 2004, A1 Location in patent: Page/Page column 21-22

32
[ 541-41-3 ]
[ 10590-73-5 ]
[ 26304-51-8 ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: 3-methylindole-2-carboxylic acid With tert.-butyl lithium In tetrahydrofuran at -78 - -35℃; for 0.166667h; Stage #2: chloroformic acid ethyl ester In tetrahydrofuran at -78℃; for 0.333333h;	V.a; 13.a To a solution of 3-methylindole (36) (4.06 g, 30.9 mmol) in 85 mL of THF was added 2.5 M n-BuLi (34 mmol) in hexane (13.6 mL) at -78° C. under argon, and the white precipitate appeared instantly. This suspension was stirred for 10 min and CO2 gas was passed through the reaction mixture until the solution become clear. The reaction mixture was warmed to room temperature, and the solvent was removed to give a white solid. The white solid was dissolved in 100 mL of THF and then cooled to -78° C. t-BuLi (20.6 mL, 35 mmol) was added and the bright yellow solution was warmed to -35° C. for 10 min; then cooled to -78° C. Ethyl chloroformate (10 mL) was added and stirred for 20 min. The reaction mixture was poured into aqueous NH4Cl and extracted twice (40% EtOAc/hexane). The extract was dried (MgSO4) and concentrated to afford 37 as a white solid (6.3 g, 100%): 1H NMR (300 MHz, CDCl3) δ 1.43 (t, J=7.1 Hz, 3, CO2CH2C3), 2.62 (s, 3, CH3), 4.42 (q, J=7.1 Hz, 2, CO2C2CH3), 7.14 (m, 1, ArH), 7.33 (m, 2, ArH), 7.67 (dd, J=0.9, 8.1 Hz, 1, ArH), 8.66 (br.s, 1, NH).

Reference： [1]Current Patent Assignee: SRI INTERNATIONAL INC - US2004/43965, 2004, A1 Location in patent: Page/Page column 21-22

33
[ 2142-68-9 ]
[ 2999-46-4 ]
[ 26304-51-8 ]

Yield	Reaction Conditions	Operation in experiment
74%	With copper(l) iodide In dimethyl sulfoxide at 60℃; for 0.166667h; Ionic liquid; Inert atmosphere; Microwave irradiation; Sealed tube;
45%	With copper(l) iodide; caesium carbonate In dimethyl sulfoxide at 80℃; for 16h; Inert atmosphere;

Reference： [1]Location in patent: experimental part Gu, Lijun; Li, Xiangguang [Journal of the Brazilian Chemical Society, 2011, vol. 22, # 11, p. 2036 - 2039]
[2]Cai, Qian; Li, Zhengqiu; Wei, Jiajia; Ha, Chengyong; Pei, Duanqing; Ding, Ke [Chemical Communications, 2009, # 48, p. 7581 - 7583]

34
[ 2999-46-4 ]
[ 2142-69-0 ]
[ 26304-51-8 ]

Yield	Reaction Conditions	Operation in experiment
97%	With copper(l) iodide In dimethyl sulfoxide at 70℃; for 0.166667h; Ionic liquid; Inert atmosphere; Microwave irradiation; Sealed tube;
94%	With copper(l) iodide; caesium carbonate In dimethyl sulfoxide at 50℃; for 4h; Inert atmosphere;

35
[ 2999-46-4 ]
[ 2142-70-3 ]
[ 26304-51-8 ]

Yield	Reaction Conditions	Operation in experiment
78%	With copper(l) iodide In dimethyl sulfoxide at 20℃; for 6h; Inert atmosphere;

Reference： [1]Cai, Qian; Li, Zhengqiu; Wei, Jiajia; Ha, Chengyong; Pei, Duanqing; Ding, Ke [Chemical Communications, 2009, # 48, p. 7581 - 7583]

36
[ 26304-51-8 ]
[ 3163-27-7 ]
C₂₃H₂₁NO₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: ethyl 3-methyl-indole-2-carboxylate With sodium hydride In N,N-dimethyl-formamide at 22℃; for 0.5h; Stage #2: 2-(bromomethyl)naphthalene In N,N-dimethyl-formamide at 50℃; for 3h;	B.2.1; 1 General Procedure B: Preparation of the 2-carboxylic acid derivative (I'); 2.1.; To a solution of the indole methyl- or ethylester (V) (9.0 mmole) in dimethylformamide (100 ml) was added at 22° C. NaH (55-65% in oil, 9.6 mmole) and stirring was continued until gas evolution ceased (30 min). The mixture was treated with the halogen-methyl derivatives (IV) (9.6 mmole) and stirring was continued at 50° C. for 3 h. The mixture was partitioned between aqueous NH4Cl and ethyl acetate, the organic layer was washed with water, dried and evaporated. The residue was chromatographed on silica (n-heptane/AcOEt, 4:1) to give the indole ester (VI).; Example 1; 3-Methyl-1-naphthalen-1-ylmethyl-1H-indole-2-carboxylic acid; Using general procedure B, 3-methyl-1H-indole-2-carboxylic acid ethyl ester was coupled with 1-bromomethyl-naphthalene and the product obtained was hydrolyzed to give the title compound as a white solid. MS: 314.1 ([M-H]-).

Reference： [1]Current Patent Assignee: ROCHE HOLDING AG - US2007/142452, 2007, A1 Location in patent: Page/Page column 7

37
[ 26304-51-8 ]
[ 1272970-91-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: lithium aluminium tetrahydride / tetrahydrofuran / 0 - 20 °C 2.1: potassium hydroxide / dichloromethane / 0.17 h / 0 °C / Inert atmosphere 2.2: 0 - 20 °C / Inert atmosphere

Reference： [1]An, Jing; Chang, Ning-Jie; Song, Li-Dong; Jin, Yu-Qin; Ma, Ying; Chen, Jia-Rong; Xiao, Wen-Jing [Chemical Communications, 2011, vol. 47, # 6, p. 1869 - 1871]

38
[ 26304-51-8 ]
[ 104-83-6 ]
[ 1401619-28-0 ]

Yield	Reaction Conditions	Operation in experiment
72%	With potassium carbonate In N,N-dimethyl-formamide at 60℃;	Ethyl 1-(4-Chlorobenzyl)-3-methyl-1H-indole-2-carboxylate (S8) Anhydrous DMF (12 mL) in dry glassware was charged with ethyl 3-methyl-1H-indole-2-carboxylate S7 (646 mg, 3.18 mmol), 4-chlorobenzyl chloride (0.50 mL, 3.97 mmol), and granularK2CO3, and the mixture was stirred at 60 °C for 14 h, allowed to cool for 1 h, then diluted in 1:1EtOAc:Et2O and washed with 10% aq. Na2CO3 (3X), dried (MgSO4), and concentrated. The residue waspurified by silica flash chromatography (40 g silica, 20% EtOAc:Hex) to give the desired compound S8as an oil. Yield: 750 mg, 2.29 mmol, 72%. 1H NMR (400 MHz, Chloroform-d) δ 7.71 (dd, J = 8.1, 1.1 Hz,1H), 7.33 - 7.23 (m, 2H), 7.22 - 7.12 (m, 3H), 6.99 - 6.90 (m, 2H), 5.73 (s, 2H), 4.34 (qd, J = 7.2, 1.1 Hz,2H), 2.62 (d, J = 1.1 Hz, 3H), 1.35 (td, J = 7.1, 1.1 Hz, 3H).
66%	With potassium carbonate In N,N-dimethyl-formamide at 60℃; for 24h;	3 Ethyl 3-methyl-1H-indole-2-carboxylate (480 mg, 2.362 mmol) was dissolved in anhydrous DMF (5 mL), followed by the addition of granular potassium carbonate (408 mg, 2.95 mmol) and p-chlorobenzylchloride (0.38 mL, 2.95 mmol). The reaction was allowed to stir at 60° C. for 24 h, after which time the solution was diluted with a 1:1 solution of ethyl acetate:diethyl ether. The organic phase was washed with 10% aqueous sodium carbonate, dried with magnesium sulfate, and concentrated in vacuo. Purification was accomplished via silica gel flash chromatography (60 g silica, 10% EtOAc/hexanes) to give the title compound as a white powder. (Yield: 510 mg, 1.60 mmol, 66%) 1H NMR (400 MHz, CDCl3) 7.71, 7.34-7.15, 6.95, 5.73, 4.34, 2.63, 1.36

Reference： [1]Barraza, Scott J.; Sindac, Janice A.; Dobry, Craig J.; Delekta, Philip C.; Lee, Pil H.; Miller, David J.; Larsen, Scott D. [Bioorganic and Medicinal Chemistry Letters, 2021, vol. 46]
[2]Current Patent Assignee: UNIVERSITY OF MICHIGAN - US2012/252807, 2012, A1 Location in patent: Page/Page column 75

39
[ 26304-51-8 ]
[ 75-05-8 ]
[ 1414944-13-0 ]

Yield	Reaction Conditions	Operation in experiment
63%	With sodium hydride In N,N-dimethyl-formamide; benzene for 4h; Reflux; Acidic conditions;

Reference： [1]Gomha, Sobhi M.; Abdel-Aziz, Hatem A. [Bulletin of the Korean Chemical Society, 2012, vol. 33, # 9, p. 2985 - 2990]

40
C₁₂H₁₄BrNO₂ [ No CAS ]
[ 26304-51-8 ]

Yield	Reaction Conditions	Operation in experiment
	With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; triethylamine; tris-(o-tolyl)phosphine In N,N-dimethyl-formamide at 110℃; for 12h;	Synthesis of Indoles 5; General procedure: o-Bromoaniline 1 (0.5 mmol) and β-nitroacrylate 2 (0.5 mmol)were stirred at 70 °C for 24 h, then MeCN (3 mL) and TBD(1 mmol, 333 mg) were added and the resulting solution wasstirred at r.t. for 5 h. Finally, after TBD filtration (washingwith EtOAc) and solvent evaporation, the crude material 4was dissolved in DMF (4 mL), treated with Pd2(dba)3 (32mg, 0.034 mmol), P(o-Tol)3 (42 mg, 0.138 mmol), Et3N(0.96 mL, 6.9 mmol), and heated at 110 °C for 12 h. Aftercooling, the reaction was quenched with 2 M HCl (10 mL),extracted with Et2O (3 × 30 mL) and the organic extractswere dried over Na2SO4. After filtration and solventevaporation at reduced pressure, the crude indole 5 waspurified by flash chromatography (hexane-EtOAc).

Reference： [1]Palmieri, Alessandro; Gabrielli, Serena; Maggi, Raimondo; Ballini, Roberto [Synlett, 2014, vol. 25, # 1, p. 128 - 132]

41
[ 637328-04-2 ]
[ 26304-51-8 ]

Yield	Reaction Conditions	Operation in experiment
74%	With copper(l) iodide; sodium azide; potassium carbonate; <i>L</i>-proline In 1-methyl-pyrrolidin-2-one at 100℃; Inert atmosphere;

Reference： [1]Goriya, Yogesh; Ramana, Chepuri V. [Chemical Communications, 2014, vol. 50, # 58, p. 7790 - 7792]

42
[ 83-34-1 ]
[ 64-17-5 ]
[ 558-13-4 ]
[ 26304-51-8 ]

Yield	Reaction Conditions	Operation in experiment
67%	With Ru(2,2'-bipyridine)3(PF₆)2*H₂O; diisopropylamine at 20℃; for 18h; Schlenk technique; Inert atmosphere; Irradiation; regioselective reaction;

Reference： [1]Yang, Qing-Qing; Marchini, Marianna; Xiao, Wen-Jing; Ceroni, Paola; Bandini, Marco [Chemistry - A European Journal, 2015, vol. 21, # 50, p. 18052 - 18056]

43
[ 26304-51-8 ]
3-(hydroxymethyl)-3-methylindolin-2-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: lithium aluminium tetrahydride / diethyl ether / 2 h / 0 - 20 °C 2: Selectfluor; water / acetonitrile / 20 °C

Reference： [1]Jiang, Xiaojian; Yang, Junjie; Zhang, Feng; Yu, Pei; Yi, Peng; Sun, Yewei; Wang, Yuqiang [Organic Letters, 2016, vol. 18, # 13, p. 3154 - 3157]

44
[ 63158-54-3 ]
[ 26304-51-8 ]

Yield	Reaction Conditions	Operation in experiment
66%	In 1-methyl-pyrrolidin-2-one at 230℃; for 1.16667h; Sealed tube; Microwave irradiation;

Reference： [1]Huang, Qi; Zard, Samir Z. [Organic Letters, 2018, vol. 20, # 5, p. 1413 - 1416]

45
[ 63158-54-3 ]
[ 26304-51-8 ]
ethyl 3-(2-(dimethylamino)-2-oxoethyl)-1H-indole-2-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
1: 44% 2: 39%	In N,N-dimethyl acetamide at 220℃; for 0.5h; Sealed tube; Microwave irradiation;

Reference： [1]Huang, Qi; Zard, Samir Z. [Organic Letters, 2018, vol. 20, # 5, p. 1413 - 1416]

46
[ 2142-69-0 ]
[ 105-56-6 ]
[ 26304-51-8 ]

Yield	Reaction Conditions	Operation in experiment
49%	With copper(l) iodide; caesium carbonate In dimethyl sulfoxide at 50℃; Inert atmosphere;	3.1 Step 1: Preparation of ethyl 3-methyl-1H-indole-2-carboxylate 2-bromoacetophenone (3g, 15.07mmol), CuI (287mg, 1.51mmol) and cesium carbonate (9.82g, 30.14mmol) were added to 40mL of DMSO, and ethyl cyanoacetate was slowly added at 50 °C under protect of nitrogen. After the reaction was completed, 40 mL of water was added, and ethyl acetate (350 mL) was added for extraction. The combined organic layer was washed with water (330 mL) and saturated NaCl solution (50 mL), dried over anhydrous Na2SO4 and filtered. The solvent was dried under reduced pressure, and the residue was isolated and purified by flash column chromatography (petroleum ether / ethyl acetate = 4/1, v / v) to afford the subject product 1.5 g, yield 49%.MS (ESI, m/z): 204(M +H)+.

Reference： [1]Current Patent Assignee: Shanghai Institute of Materia Medica (in: CAS); CHINESE ACADEMY OF SCIENCES - EP3470415, 2019, A1 Location in patent: Paragraph 0098; 0099

47
[ 26304-51-8 ]
[ 6482-24-2 ]
ethyl 1-(2-methoxyethyl)-3-methyl-1H-indole-2-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
127 mg	With potassium carbonate In N,N-dimethyl-formamide at 60℃; for 10h;	51.A A) Ethyl 1-(2-methoxyethyl)-3-methyl-1H-indole-2-carboxylate To a mixture of ethyl 3-methyl-1H-indole-2-carboxylate (200 mg) and DMF (2 mL) was added potassium carbonate (272 mg) and 2-bromo-1-methoxyethane (0.19 mL) at room temperature. The reaction mixture was stirred at 60° C. for 10 h. To the reaction mixture was added water and the aqueous layer was extracted with ethyl acetate. The reaction mixture was washed with water and brine, and then dried over anhydrous sodium sulfate and the solvent was removed under reduced pressure. The residue was purified by silica gel column chromatography (ethyl acetate/hexane) to give the title compound (127 mg). MS: [M+H]+ 262.0.

Reference： [1]Current Patent Assignee: FIMECS - US2021/179614, 2021, A1 Location in patent: Paragraph 0683-0684

48
[ 15933-07-0 ]
[ 100-63-0 ]
[ 26304-51-8 ]

Yield	Reaction Conditions	Operation in experiment
65%	With toluene-4-sulfonic acid In ethanol for 12h; Reflux;	Ethyl 3-Methyl-1H-indole-2-carboxylate (S7) Phenylhydrazine was prepared from aniline S5 in a manner similar to that reported.1 Ethyl 2-oxobutanoate S6 (500 mg, 4.90 mmol), phenylhydrazine (0.44 mL, 4.41 mmol), and TsOH (2.3 g, 12.24mmol) were dissolved in anhydrous EtOH (15 mL) at RT in dry glassware. The reaction mixture wasrefluxed for 12 h, over which time it took on a dark hue. After the reaction time, the reaction mixture wasallowed to cool to RT and the resulting precipitate was filtered off and washed with EtOH. The combined filtrate was concentrated to give a residue that was dissolved in 1:1 EtOAc:Et2O and washed with 10% aq.Na2CO3 (2X), dried (MgSO4), and concentrated. The residue was then purified by silica flashchromatography (45 g silica, 20% EtOAc:Hex) to give the desired indole ester S7 as a foul-smelling oil.Yield: 646 mg, 3.18 mmol, 65%. 1H NMR (500 MHz, Chloroform-d) δ 8.83 (s, 1H), 7.69 (d, J = 8.1 Hz,1H), 7.39 (d, J = 8.3 Hz, 1H), 7.35 (d, J = 7.8 Hz, 1H), 7.16 (t, J = 7.4 Hz, 1H), 4.45 (qd, J = 7.1, 1.1 Hz,2H), 2.64 (d, J = 1.1 Hz, 3H), 1.46 (td, J = 7.2, 1.1 Hz, 3H).

49
[ 26304-51-8 ]
C₁₂H₁₄N₂O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
60%	Stage #1: ethyl 3-methyl-1H-indole-2-carboxylate With potassium-t-butoxide In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at 20℃; for 0.5h; Stage #2: With O-(4-nitrobenzoyl)hydroxylamine In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at 20℃; for 2h;

Reference： [1]Chen, Ke-Wei; Chen, Zhi-Han; Shi, Feng; Wu, Shu-Fang; Yang, Shuang; Zhang, Yu-Chen [Angewandte Chemie - International Edition, 2022, vol. 61, # 17][Angew. Chem., 2022, vol. 134, # 17]

50
[ 26304-51-8 ]
(Sa)-ethyl 1-(3-(methoxycarbonyl)-2-methyl-5-phenyl-1H-pyrrol-1-yl)-3-methyl-1H-indole-2-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: potassium-t-butoxide / 1-methyl-pyrrolidin-2-one; tetrahydrofuran / 0.5 h / 20 °C 1.2: 2 h / 20 °C 2.1: C₃₅H₃₅O₄P / Carbon tetrachloride / 5 h / 25 °C / Molecular sieve

51
[ 26304-51-8 ]
[ 106-96-7 ]
C₁₅H₁₅NO₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
94%	With potassium carbonate In N,N-dimethyl-formamide at 60℃; for 4h; Inert atmosphere;

Reference： [1]Pedrazzani, Riccardo; Pinosa, Emanuele; Bertuzzi, Giulio; Monari, Magda; Lauzon, Samuel; Ollevier, Thierry; Bandini, Marco [Chemical Communications, 2022]

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H200	Unstable explosive
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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Product Details of [ 26304-51-8 ]

Calculated chemistry of [ 26304-51-8 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 26304-51-8 ]

Application In Synthesis of [ 26304-51-8 ]

[ 26304-51-8 ] Synthesis Path-Downstream 1~51

Related Functional Groups of [ 26304-51-8 ]

Esters

Related Parent Nucleus of [ 26304-51-8 ]

Indoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 26304-51-8 ]

Related Parent Nucleus of
[ 26304-51-8 ]