39974-94-2|5-Methoxy-1-methyl-1H-indole-3-carbaldehyde| Ambeed

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Quality Control of [ 39974-94-2 ] Purity: 98% SDS Specification

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Product Details of [ 39974-94-2 ]

CAS No. :	39974-94-2
Formula :	C₁₁H₁₁NO₂
M.W :	189.21
SMILES Code :	O=CC1=CN(C)C2=C1C=C(OC)C=C2
MDL No. :	MFCD01578324
InChI Key :	OFNAEHQJIMREFJ-UHFFFAOYSA-N
Pubchem ID :	925973

Safety of [ 39974-94-2 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 39974-94-2 ] Show Less

Physicochemical Properties

Num. heavy atoms	14
Num. arom. heavy atoms	9
Fraction Csp3	0.18
Num. rotatable bonds	2
Num. H-bond acceptors	2.0
Num. H-bond donors	0.0
Molar Refractivity	55.08
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	31.23 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.02
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	1.43
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.0
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	0.86
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	2.07
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.68

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.26
Solubility	1.05 mg/ml ; 0.00552 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-1.69
Solubility	3.85 mg/ml ; 0.0204 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-2.92
Solubility	0.225 mg/ml ; 0.00119 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	Yes
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.44 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	1.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	1.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.39

Application In Synthesis of [ 39974-94-2 ]

* 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 [ 39974-94-2 ]

[ 39974-94-2 ] Synthesis Path-Downstream 1~35

1
[ 3430-17-9 ]
[ 39974-94-2 ]
[ 118812-92-3 ]

References: [1]Archiv der Pharmazie,1988,vol. 321,p. 823 - 826.

2
[ 10601-19-1 ]
[ 77-78-1 ]
[ 39974-94-2 ]

References: [1]Archiv der Pharmazie,1988,vol. 321,p. 823 - 826.
[2]Heteroatom Chemistry,2012,vol. 23,p. 41 - 48.
[3]Synthetic Communications,2012,vol. 42,p. 1746 - 1759.
[4]Journal of Chemical Sciences,2011,vol. 123,p. 609 - 614.

3
[ 39974-94-2 ]
[ 59009-67-5 ]
[ 80224-95-9 ]

References: [1]Journal of Heterocyclic Chemistry,1981,vol. 18,p. 1133 - 1139.

4
[ 39974-94-2 ]
[ 41003-94-5 ]
[ 90289-67-1 ]
[ 90289-66-0 ]

References: [1]Liebigs Annalen der Chemie,1984,vol. 1984,p. 600 - 607.

5
[ 2521-13-3 ]
[ 68-12-2 ]
[ 39974-94-2 ]

References: [1]Heterocycles,1988,vol. 27,p. 1671 - 1678.
[2]Organometallics,2010,vol. 29,p. 1032 - 1040.
[3]Angewandte Chemie - International Edition,2014,vol. 53,p. 11051 - 11055.
Angew. Chem.,2014,vol. 126,p. 11231 - 11235,5.

6
[ 39974-94-2 ]
[ 80882-42-4 ]
4-acetyl-2-chloro-3-<α-3-(5-methoxy-1-methylindolyl)-α-hydroxy>-methylpyridine ethylene glycol ketal [ No CAS ]

References: [1]Heterocycles,1988,vol. 27,p. 1671 - 1678.

7
[ 10601-19-1 ]
[ 74-88-4 ]
[ 39974-94-2 ]

Yield	Reaction Conditions	Operation in experiment
99%	With sodium hydrogencarbonate; In N,N-dimethyl-formamide; mineral oil;	a. 5-Methoxy-1-methylindole-3-carboxaldehyde (43) 5-Methoxyindole-3-carboxaldehyde (300 mg, 1.71 mmol) was added in portions over 5 min to a suspension of sodium hydride (82 mg, 2.05 mmol, 60% dispersion in mineral oil) in DMF (8 mL) stirring under argon. The mixture was stirred for 30 min, methyl iodide (0.13 mL, 2.05 mmol) was added and the mixture was stirred for 1 h. Sodium bicarbonate (10%, 40 mL) was added and the mixture was extracted with EtOAc (4). The combined organic layers were washed with sodium bicarbonate (10%, 2) and saturated NaCl, dried (MgSO4), filtered and evaporated. Column chromatography of the crude product (50:50 EtOAc:hexanes) afforded 43 (320 mg, 99%) as a light yellow solid; Rf=0.35 (50:50 EtOAc:hexanes); mp=130-132 C.; lit mp=132-133 C.53; 1H NMR (CDCl3): delta 9.95 (s, 1H), 7.79 (d, 1H, J=2.4 Hz), 7.62 (s, 1H), 7.25 (d, J=8.8 Hz), 6.96 (dd, 1H, J=2.4 and 8.9 Hz), 3.90 (s, 3H), 3.85 (s, 3H).
		A solution of 5-methoxyindole-3-carboxaldehyde (80 g) in dimethylformamide (1 L) under nitrogen was treated portion-wise with sodium hydride (20.1 g, 60% dispersion in mineral oil) over 15 minutes. After stirring at ambient temperature for 30 minutes the mixture was treated dropwise with methyl iodide (31.3 mL) over 10 minutes and stirring was then continued for a further 2 hours. The reaction mixture was poured cautiously into water then extracted with ethyl acetate. The organic phase was washed with water, then dried over sodium sulfate and then evaporated. The residue was triturated with pentane to give the title compound (76 g) as a pale brown solid, m.p. 133-134 C. 1H NMR [(CD3)2SO]: delta 9.86 (1H, s); 8.20 (1H, s); 7.60 (1H, d, J=2.6 Hz); 7.50 (1H, d, J=8.9 Hz); 6.96 (1H, dd, J=8.9 and 2.6 Hz); 3.86 and 3.80 (6H, s).
		General procedure: Compounds 7-9 were synthesized from the corresponding compounds 4-6. A solution of compounds 4-6 (60 mmol) in THF (30 mL) were added dropwise to a suspension of NaH (3.60 g, 60% dispersion in mineral oil, 150 mmol) in THF (30 mL) at 0 C. After stirring for 15 min, the heterogeneous mixture was treated with iodomethane (5.04 mL, 79.2 mmol) at room temperature for 1 h. Then the reaction mixture was cooled to 0 C, quenched with saturated NH4Cl (60 mL), and extracted with ether (3 * 50 mL). The organic layers were combined, washed with brine, dried over anhydrous Na2SO4 and concentrated in vacuo to give 1-Methyl-1H-indole-3-carboxaldehyde (7-9), a light brown solid. The crude 7-9 were used in the next step without any further purification.

1.03 g		5-methoxy-indole 22 (1.78 g, 9.40 mmol) was added gradually and under dry argon to a suspension of NaH (0.564 g of a 60% dispersion, 14.11 mmol) in dry DMF (4 mL). The suspension was stirred at room temperature for 10 min and cooled to 0 C, and MeI (0.81 g, 5.71 mmol) was added over 5 min. The solution was then heated at 40 C for 30 min, cooled, poured into cold water. The mixture was extracted with EtOAc (2× 150 mL), dried and evaporated. The residue was used without purification (1.03 g, 95%). 1H NMR (300 MHz, DMSO-d6): delta (ppm) 9.72 (s, 1H), 8.45 (s, 1H), 7.82 (d, J = 9.1 Hz, 1H), 7.37 (d, J = 9.1 Hz, 1H), 3.93 (s, 3H), 3.91 (s, 3H); MS (ESI) m/z: 190.1 [M+H]+.
		To a suspension of NaH (8.9 g, 0.223 mol) in DMF (300 mL) was cooled in an ice-bath. To this, a solution of the starting amine (30 g, 0.171 mol) in DMF (150 mL) was added dropwise. The reaction mixture was stirred at rt for 60 minutes. Then iodomethane (31.5 g, 0.223 mol) was added. The reaction mixture was stirred at rt for 1 hour. Then the mixture was poured onto 10% aqueous solution of NaHCO3, extracted with EA. The combined organicphases were washed with 10% aqueous solution of NaHCO3, brine and dried. The solution was concentrated to get crude product, which was triturated from EAHex to afford product as a light-yellow solid (29.5 g, 91.2%)
	With sodium hydride; In tetrahydrofuran; at 0 - 20℃; for 24h;	General procedure: The relevant indole-3-carboxaldehyde (2a-c, 10 mmol) in THF(25 mL) was added dropwise to a stirred solution of NaH (25 mmol)in THF (25 mL) at 0 C and CH3I (13.2 mmol) was added after 15 minstirring. The reaction mixturewas moved to room temperature andstirred for further 24 h. Then the solvent was removed in vacuumand the residue was extracted by ethyl acetate. The organic layerwas washed with brine, dried over anhydrous sodium sulfate,filtered and concentrated in vacuum. Recrystallization affordedcompound 3a-c with yields of 93.4-97.5%.

References: [1]Tetrahedron,2005,vol. 61,p. 1793 - 1801.
[2]Organic Letters,2013,vol. 15,p. 2636 - 2639.
[3]Patent: US2003/8850,2003,A1 .
[4]Journal of Medicinal Chemistry,2018,vol. 61,p. 6261 - 6276.
[5]Chemical Biology and Drug Design,2015,vol. 86,p. 731 - 745.
[6]Heterocyclic Communications,2010,vol. 16,p. 195 - 199.
[7]Journal of Medicinal Chemistry,1997,vol. 40,p. 2335 - 2346.
[8]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 3111 - 3114.
[9]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1793 - 1798.
[10]Patent: US2004/9983,2004,A1 .Location in patent: Page/Page column 105.
[11]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 2586 - 2590.
[12]European Journal of Medicinal Chemistry,2015,vol. 99,p. 125 - 137.
[13]RSC Advances,2015,vol. 5,p. 68128 - 68135.
[14]Journal of Medicinal Chemistry,2016,vol. 59,p. 5264 - 5283.
[15]ChemMedChem,2016,vol. 11,p. 1446 - 1458.
[16]European Journal of Medicinal Chemistry,2017,vol. 132,p. 310 - 321.
[17]Organic and Biomolecular Chemistry,2017,vol. 15,p. 7404 - 7410.
[18]Patent: WO2018/31662,2018,A1 .Location in patent: Page/Page column 176.
[19]European Journal of Medicinal Chemistry,2018,vol. 156,p. 722 - 737.
[20]Organic Letters,2019,vol. 21,p. 2602 - 2605.
[21]Organic Letters,2019,vol. 21,p. 2048 - 2051.

8
[ 39974-94-2 ]
[ 191846-76-1 ]

Yield	Reaction Conditions	Operation in experiment
73%	With nitric acid; acetic acid;	To a solution of 23 (1.02 g, 5.39 mmol) dissolved in AcOH (88.7 mL) was added a mixture of concentrated HNO3 (3.2 mL in 18 mL AcOH) dropwise at 0 C over 1 h. After addition, the mixture was stirred at room temperature for 2 h, added to crushed ice (75 g), filtered, washed with H2O and dried to give 24 (0.90 g, 70%) as a pale yellow solid. 1H NMR (300 MHz, DMSO-d6): delta (ppm) 9.72 (s, 1H), 8.45 (s,1H), 7.82 (d, J = 9.1 Hz, 1H), 7.37 (d, J = 9.1 Hz, 1H), 3.93 (s, 3H), 3.91 (s, 3H); MS (ESI) m/z: 235.0 [M+H]+.
	With nitric acid; acetic acid; at 10 - 20℃; for 16h;	To a solution of the starting aldehyde (29.5 g, 156 mmol, 1 eq.) 5-methoxy-1-methyl-1H- indole-3-carbaldehyde in acetic acid (300 mL), cooled to 10C. To this, a mixture of nitric acid(4.6 mL) in acetic acid (20 mL) was added. The reaction mixture was then stirred at rt for 16 h. A yellow suspension was obtained which was poured on to an ice-water mixture and the crystals obtained were filtered off and dried. Crude product was triturated from EAHex to afford product as a yellow solid (30.0 g, 82.1%)

References: [1]Organic Letters,2013,vol. 15,p. 2636 - 2639.
[2]Journal of Medicinal Chemistry,1997,vol. 40,p. 2335 - 2346.
[3]European Journal of Medicinal Chemistry,2017,vol. 132,p. 310 - 321.
[4]Patent: WO2018/31662,2018,A1 .Location in patent: Page/Page column 176.

Yield	Reaction Conditions	Operation in experiment
		STR25 A mixture composed of the alcohol obtained in the stage (388 mg, 1 mmol), triethylsilane (0.18 ml, 1.1 mmol) and trifluoroacetic acid (2 ml) is stirred at room temperature for 20 hours, and evaporated to dryness. 5 ml of water and 5 ml of sulfuric acid (d=1.86) are added to the residue obtained, and the mixture is heated to 60 C. for 4 hours with stirring. After 15 hours at room temperature, 50 ml of water are added, and the mixture is alkalinized with concentrated ammonia solution and extracted with methylene chloride. Evaporation of the solvent yields a residue which crystallizes and recrystallizes in ethyl acetate, to give 170 mg (55%) of yellow microcrystals, m.p. 206 C. The compound thereby obtained is identical to that described previously (m.p., analysis, NMR). 1 H NMR (CDCl3) delta=3.07 (s,3H,CH3 -5), 3.99+4.13 (2s,2*3H,OCH3 +NCH3), 7.28-7.38 (m, 2H, H-7+H-8), 7.72 (q,1H,H-10,J10-8 =2.5Hz,J10-7 =0.7Hz) 7.83 (q,1H,H-4,J4-3 =6.1Hz,J4-11 =1Hz), 8.21 (d,1H,H-3), 8.90 (d,1H,H-11).

10
[ 39974-94-2 ]
[ 102359-00-2 ]
3-(5-methoxy-1-methyl-1H-indol-3-ylmethylene)-2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 3111 - 3114.

11
[ 39974-94-2 ]
[ 175075-24-8 ]
3-(5-methoxy-1-methyl-1H-indol-3-ylmethylene)-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid amide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 3111 - 3114.

12
[ 39974-94-2 ]
[ 199328-55-7 ]
(Z)-3-((5-methoxy-1-methyl-1H-indol-3-yl)methylene)-N-methyl-2-oxindole-5-sulfonamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
74%	With piperidine; In ethanol; at 70℃; for 4h;	N-methyl-2-oxindole-5-sulfonamide (36 mg, 0.16 mmol) and <strong>[39974-94-2]5-methoxy-1-methyl-1H-indole-3-carbaldehyde</strong> (33 mg, 0.18 mmol) were suspended in absolute ethanol (0.64 mL) and piperidine (4.8 mL, 0.05 mmol) was added. Mixture was heated to 70 C for 4 h and then cooled to ambient temperature. Product precipitated and was filtered out and dried in vacuum to yield 47 mg of product (74%) as yellow solid (d.r 20:1 (Z/E)). 1H NMR (400 MHz, DMSO-d6) delta 10.95 (s, 1H), 9.45 (s, 1H), 8.31 (d, J 2.9 Hz, 2H), 7.83 (d, J 2.4 Hz, 1H), 7.56 (dd, J 8.2, 1.8 Hz, 1H), 7.50 (d, J 8.8 Hz, 1H), 7.17 (q, J 5.1 Hz, 1H), 7.00 (d, J 8.1 Hz, 1H), 6.95 (dd, J 8.9, 2.4 Hz, 1H), 3.92 (s, 3H), 3.90 (s, 3H), 2.44 (d, J 5.0 Hz, 3H). HRMS (ESI): calcd. for [MH] (C20H20N3O4S) requires m/z 398.1169, found 398.1165; [MNa] 420.0988, found 420.0988.
74%	With piperidine; In ethanol; at 70℃; for 4h;	[0112] N-methyl-2-oxindole-5-sulfonamide (36 mg, 0.16 mmol) and <strong>[39974-94-2]5-methoxy-1-methyl-1H-indole-3-carbaldehyde</strong> (33 mg, 0.18 mmol) were suspended in absolute ethanol (0.64 ml) and piperidine (4.8 muL, 0.05 mmol) was added. Mixture was heated to 70C for 4 hours and then cooled to ambient temperature. Product precipitated and was filtered out and dried in vacuum to yield 47 mg of product (74%) as yellow solid [d.t 20:1 (Z/E)]; H1 NMR (400 MHz, DMSO-d6) delta 10.95(s, 1H), 9.45(s, 1H), 8.31(d, J=2.9 Hz, 2H), 7.83(d, J=2.4 Hz, 1H), 7.56(dd, J=8.2, 1.8 Hz, 1H), 7.50(d, J=8.8 Hz, 1H), 7.17(q, J=5.1 Hz, 1H), 7.00(d, J=8.1 Hz, 1H), 6.95(dd, J=8.9, 2.4 Hz, 1H), 3.92(s, 3H), 3.90(s, 3H), 2.44(d, J=5.0 Hz, 3H);

References: [1]European Journal of Medicinal Chemistry,2016,vol. 121,p. 541 - 552.
[2]Patent: US2017/57948,2017,A1 .Location in patent: Paragraph 0112.
[3]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 3111 - 3114.

13
[ 39974-94-2 ]
[ 170565-89-6 ]
(Z)-3-((5-methoxy-1-methyl-1H-indol-3-yl)methylene)-N,N-dimethyl-2-oxindole-5-sulfonamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
86%	With piperidine; In ethanol; at 70℃; for 4h;	N,N-dimethyl-2-oxindole-5-sulfonamide (48 mg, 0.20 mmol) and <strong>[39974-94-2]5-methoxy-1-methyl-1H-indole-3-carbaldehyde</strong> (42 mg, 0.22 mmol) were suspended in absolute ethanol (0.8 mL) and piperidine (6 mL, 0.060 mmol) was added. Mixture was heated to 70 C for 4 h and then cooled to ambient temperature. Product precipitated and was filtered out and dried in vacuum to yield 71 mg of product (86%) as yellow solid (d.r 20:1 (Z/E)). 1H NMR (400 MHz, DMSO-d6) delta 11.01 (s, 1H), 9.49 (s, 1H), 8.39 (s, 1H), 8.32 (d, J 1.8 Hz, 1H), 7.90 (d, J 2.4 Hz, 1H), 7.60e7.46 (m, 2H), 7.05 (d, J 8.2 Hz, 1H), 6.98 (dd, J 8.8, 2.4 Hz, 1H), 3.94 (s, 3H), 3.91 (s, 3H), 2.65 (s, 6H). HRMS (ESI): calcd. for [MH] (C21H22N3O4S) requires m/z 412.1326, found 412.1322; [MNa] 434.1145, found 434.1141.
86%	With piperidine; In ethanol; at 70℃; for 4h;	[0110] N,N-dimethyl-2-oxindole-5-sulfonamide (48 mg, 0.20 mmol) and <strong>[39974-94-2]5-methoxy-1-methyl-1H-indole-3-carbaldehyde</strong> (42 mg, 0.22 mmol) were suspended in absolute ethanol (0.8 mL) and piperidine (6 muL, 0.060 mmol) was added. Mixture was heated to 70C for 4 hours and then cooled to ambient temperature. Product precipitated and was filtered out and dried in vacuum to yield 71 mg of product (86%) as yellow solid (d.r=20:1 (Z/E)); H1 NMR (400 MHz, DMSO-d6) delta 11.01(s, 1H), 9.49(s, 1H), 8.39(s, 1H), 8.32(d, J=1.8 Hz, 1H), 7.90(d, J=2.4 Hz, 1H), 7.60-7.46(m, 2H), 7.05(d, J=8.2 Hz, 1H), 6.98(dd, J=8.8, 2.4 Hz, 1H), 3.94(s, 3H), 3.91(s, 3H), 2.65(s, 6H);

References: [1]European Journal of Medicinal Chemistry,2016,vol. 121,p. 541 - 552.
[2]Patent: US2017/57948,2017,A1 .Location in patent: Paragraph 0110.
[3]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 3111 - 3114.

14
[ 39974-94-2 ]
[ 454234-39-0 ]
3-(5-methoxy-1-methyl-1H-indol-3-ylmethylene)-2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid methylamide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 3111 - 3114.

15
[ 39974-94-2 ]
[ 502157-27-9 ]
3-(5-methoxy-1-methyl-1H-indol-3-ylmethylene)-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid ethylamide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 3111 - 3114.

16
[ 39974-94-2 ]
2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid isobutyl-amide [ No CAS ]
3-(5-methoxy-1-methyl-1H-indol-3-ylmethylene)-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid isobutyl-amide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 3111 - 3114.

17
[ 39974-94-2 ]
[ 1000932-56-8 ]
[3-(5-methoxy-1-methyl-1H-indol-3-ylmethylene)-2-oxo-2,3-dihydro-1H-indole-5-sulfonylamino]-acetic acid [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 3111 - 3114.

18
[ 39974-94-2 ]
2-(2-oxo-2,3-dihydro-1H-indole-5-sulfonylamino)-acetamide [ No CAS ]
2-[3-(5-methoxy-1-methyl-1H-indol-3-ylmethylene)-2-oxo-2,3-dihydro-1H-indole-5-sulfonylamino]-acetamide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 3111 - 3114.

19
[ 39974-94-2 ]
3-(2-oxo-2,3-dihydro-1H-indole-5-sulfonylamino)-propionamide [ No CAS ]
3-[3-(5-methoxy-1-methyl-1H-indol-3-ylmethylene)-2-oxo-2,3-dihydro-1H-indole-5-sulfonylamino]-propionamide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 3111 - 3114.

20
[ 39974-94-2 ]
[ 899699-66-2 ]
3-(5-methoxy-1-methyl-1H-indol-3-ylmethylene)-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid 4-methoxy-benzylamide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 3111 - 3114.

21
[ 39974-94-2 ]
[ 38622-91-2 ]
(E)-2-(5'-methoxy-1'-methyl-3'-indolyl)-2-tosylethenamine [ No CAS ]

References: [1]Tetrahedron,2005,vol. 61,p. 1793 - 1801.

22
[ 39974-94-2 ]
[ 7333-52-0 ]
3-cyclopentylidenemethyl-5-methoxy-1-methyl-1H-indole [ No CAS ]

References: [1]Tetrahedron Letters,2005,vol. 46,p. 6549 - 6553.

23
[ 39974-94-2 ]
[ 324570-67-4 ]
4-[1-(5-Methoxy-1-methyl-1H-indol-3-yl)-meth-(Z)-ylidene]-5-pyrazin-2-yl-2,4-dihydro-pyrazol-3-one [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 2158 - 2162.

24
[ 931127-52-5 ]
[ 39974-94-2 ]
4-(5-methoxy-1-methyl-1H-indol-3-ylmethylene)-5-[1,2,3]thiadiazol-5-yl-2,4-dihydro-pyrazol-3-one [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1793 - 1798.

25
[ 931127-50-3 ]
[ 39974-94-2 ]
4-(5-methoxy-1-methyl-1H-indol-3-ylmethylene)-5-(4-methyl-[1,2,3]thiadiazol-5-yl)-2,4-dihydro-pyrazol-3-one [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1793 - 1798.

26
[ 1006-94-6 ]
[ 39974-94-2 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1793 - 1798.
[2]Organic Letters,2013,vol. 15,p. 2636 - 2639.
[3]Angewandte Chemie - International Edition,2014,vol. 53,p. 11051 - 11055.
Angew. Chem.,2014,vol. 126,p. 11231 - 11235,5.
[4]European Journal of Medicinal Chemistry,2015,vol. 99,p. 125 - 137.
[5]RSC Advances,2015,vol. 5,p. 68128 - 68135.
[6]Chemical Biology and Drug Design,2015,vol. 86,p. 731 - 745.
[7]Journal of Medicinal Chemistry,2016,vol. 59,p. 5264 - 5283.
[8]ChemMedChem,2016,vol. 11,p. 1446 - 1458.
[9]European Journal of Medicinal Chemistry,2017,vol. 132,p. 310 - 321.
[10]Organic and Biomolecular Chemistry,2017,vol. 15,p. 7404 - 7410.
[11]RSC Advances,2016,vol. 6,p. 30412 - 30424.
[12]European Journal of Medicinal Chemistry,2018,vol. 156,p. 722 - 737.
[13]Organic Letters,2019,vol. 21,p. 2602 - 2605.
[14]Organic Letters,2019,vol. 21,p. 5862 - 5866.
[15]Organic Letters,2019,vol. 21,p. 7702 - 7707.

27
[ 39974-94-2 ]
C₃₂H₃₈N₂O₂ [ No CAS ]

References: [1]Tetrahedron Letters,2005,vol. 46,p. 6549 - 6553.

28
[ 39974-94-2 ]
[ 191846-77-2 ]

References: [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 2335 - 2346.
[2]Organic Letters,2013,vol. 15,p. 2636 - 2639.
[3]European Journal of Medicinal Chemistry,2017,vol. 132,p. 310 - 321.
[4]Patent: WO2018/31662,2018,A1 .

29
[ 39974-94-2 ]
1-Methyl-5-methoxy-3-(3-methylpyridin-2-ylmethyl)-indol [ No CAS ]

References: [1]Archiv der Pharmazie,1988,vol. 321,p. 823 - 826.
[2]Archiv der Pharmazie,1988,vol. 321,p. 823 - 826.

30
[ 39974-94-2 ]
[ 118840-19-0 ]

References: [1]Archiv der Pharmazie,1988,vol. 321,p. 823 - 826.

31
[ 39974-94-2 ]
[ 128200-38-4 ]

Yield	Reaction Conditions	Operation in experiment
	With hydroxylamine hydrochloride; In DMF (N,N-dimethyl-formamide); for 1h;Heating / reflux;	<strong>[39974-94-2]5-Methoxy-1-methyl-1H-indole-3-carbaldehyde</strong> [76 g, Reference Example 2(a)] and hydroxylamine hydrochloride (55.9 g) were stirred together in dimethylformamide (900 mL) under reflux for 1 hour. The mixture was allowed to cool, then poured into water and then extracted with ethyl acetate. The combined extracts were washed with water then evaporated to give the title compound (53 g) as a pale brown solid, m.p. 100-104 C. 1H NMR [(CD3)2SO]: delta 8.17 (1H, s); 7.54 (1H, d, J=9.0 Hz); 7.09 (1H, d, J=2.4 Hz); 6.97 (1H, dd, J=9.0 and 2.4 Hz); 3.82 and 3.84 (6H, s).

References: [1]Patent: US2004/9983,2004,A1 .Location in patent: Page/Page column 105.
[2]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 5897 - 5900.
[3]Organic and Biomolecular Chemistry,2015,vol. 13,p. 8322 - 8329.

32
[ 39974-94-2 ]
[ 918132-67-9 ]

Yield	Reaction Conditions	Operation in experiment
97%		To a solution of 5-Methoxy-1 -methyl- 1H-indole-3-carbaldehyde (4.5g, 23.8 mmol, in 150 ml DCM) was added BBr3 solution (2 M in DCM, 60 ml, 5 eq) at -10 ºC with stirring for 5 min. The cooling bath was removed and the reaction mixture was slowly warmed up to r.t. The reaction was monitored by TLC (2% MeOH in DCM) and LCMS (after 3.5 h, no starting material remained). The reaction mixture was then cooled to -10 ºC, and 16 ml of MeOH were slowly added. The pH of mixture was adjusted to 8 by adding sat. NaHCO3 and/or 4 N NaOH. The organic solvents were removed under reduced pressure and the remaining aqueous mixture was extracted with ethyl acetate (30 mlx5). The organic layers were combined, washed with brine (10mIx1 ), dried over Mg2SO4, filtered and dried under reduced pressure to give the title compound as 4.06 g purple powder (yield: 97%) EPO <DP n="27"/>that was used without further purification. LCMS (2-85 % ACN/H2O in 7 min): 176.1 (40%). Rf 0.11 (2% MeOH in DCM).

References: [1]Patent: WO2007/241,2007,A1 .Location in patent: Page/Page column 25-26.

33
[ 3260-49-9 ]
[ 39974-94-2 ]
[ 1200529-42-5 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 2586 - 2590.

34
[ 39974-94-2 ]
[ 3481-02-5 ]
C₂₁H₂₁NO₃ [ No CAS ]

References: [1]Journal of Organic Chemistry,2010,vol. 75,p. 3526 - 3528.

35
[ 39974-94-2 ]
[ 542-92-7 ]
[ 1209010-61-6 ]

References: [1]Organometallics,2010,vol. 29,p. 1032 - 1040.

Historical Records

Technical Information

• Barbier Coupling Reaction • Baylis-Hillman Reaction • Bucherer-Bergs Reaction • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Chaykovsky Reaction • Corey-Fuchs Reaction • Fischer Indole Synthesis • Grignard Reaction • Hantzsch Dihydropyridine Synthesis • Henry Nitroaldol Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Julia-Kocienski Olefination • Knoevenagel Condensation • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Mukaiyama Aldol Reaction • Nomenclature of Ethers • Nozaki-Hiyama-Kishi Reaction • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Amines • Preparation of Ethers • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Amines • Reactions of Ethers • Reformatsky Reaction • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Stetter Reaction • Stobbe Condensation • Tebbe Olefination • Ugi Reaction • Wittig Reaction • Wolff-Kishner Reduction

Related Functional Groups of
[ 39974-94-2 ]

Aldehydes

A177468 [10601-19-1]

5-Methoxy-1H-indole-3-carbaldehyde

Similarity: 0.95

A126326 [70555-46-3]

6-Methoxy-1H-indole-3-carbaldehyde

Similarity: 0.92

A129011 [3414-19-5]

5-Hydroxy-1H-indole-3-carbaldehyde

Similarity: 0.90

A453918 [6953-22-6]

5-Benzyloxyindole-3-carboxaldehyde

Similarity: 0.88

A185639 [7042-71-9]

4-Benzyloxyindole-3-carbaldehyde

Similarity: 0.84

Ethers

A177468 [10601-19-1]

5-Methoxy-1H-indole-3-carbaldehyde

Similarity: 0.95

A126326 [70555-46-3]

6-Methoxy-1H-indole-3-carbaldehyde

Similarity: 0.92

A453918 [6953-22-6]

5-Benzyloxyindole-3-carboxaldehyde

Similarity: 0.88

A241434 [10242-01-0]

5-Methoxy-1H-indole-3-carboxylic acid

Similarity: 0.85

A185639 [7042-71-9]

4-Benzyloxyindole-3-carbaldehyde

Similarity: 0.84

Related Parent Nucleus of
[ 39974-94-2 ]

Indoles

A177468 [10601-19-1]

5-Methoxy-1H-indole-3-carbaldehyde

Similarity: 0.95

A126326 [70555-46-3]

6-Methoxy-1H-indole-3-carbaldehyde

Similarity: 0.92

A129011 [3414-19-5]

5-Hydroxy-1H-indole-3-carbaldehyde

Similarity: 0.90

A453918 [6953-22-6]

5-Benzyloxyindole-3-carboxaldehyde

Similarity: 0.88

A241434 [10242-01-0]

5-Methoxy-1H-indole-3-carboxylic acid

Similarity: 0.85

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CAS No.: 39974-94-2

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