[ CAS No. 3514-15-6 ]

Name: 3514-15-6|N-Methyl-1-(1-methyl-1H-indol-2-yl)methanamine|97%
Brand: Ambeed
SKU: A344188
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Quality Control of [ 3514-15-6 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 3514-15-6 ]

CAS No. :	3514-15-6	MDL No. :	MFCD06801062
Formula :	C₁₁H₁₄N₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	174.24 g/mol	Pubchem ID :	-
Synonyms :

Calculated chemistry of of [ 3514-15-6 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.27
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.77
TPSA :	16.96 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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	1.87

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.622 mg/ml ; 0.00357 mol/l
Class :	Soluble
Log S (Ali) :	-1.8
Solubility :	2.79 mg/ml ; 0.016 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.036 mg/ml ; 0.000207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Safety of [ 3514-15-6 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 3514-15-6 ]

* 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 [ 3514-15-6 ]

[ 3514-15-6 ] Synthesis Path-Downstream 1~31

1
[ 61939-18-2 ]
[ 3514-15-6 ]

Yield	Reaction Conditions	Operation in experiment
93%	With sodium hydroxide; LiAlH₄ In tetrahydrofuran; methanol; water	1.c Preparation of 1-methyl-2-(methylaminomethyl)-1 H -indole c) 1-Methyl-2-(methylaminomethyl)-1H-indole A 3-liter 3-necked roundbottom flask equipped with overhead stirring was charged with N,1-dimethyl-1H-indole-2-carboxamide (23.45 g, 124.58 mmole) and anhydrous THF (170 mL). The solution was stirred while a solution of LiAlH4 in THF (1.0 M, 250 mL, 250 mmole) was added via syringe. Gas was evolved during the addition of the first 50 mL of LiAlH4 solution. When the addition was complete, the resulting light yellow solution was heated at gentle reflux. After 23 hr, the reaction was cooled in ice and quenched by the sequential dropwise addition of H2O (9.5 mL), 15% NaOH (9.5 mL), and H2O (28.5 mL). The mixture was stirred for 15 min, then was filtered through celite, and the filter pad was washed thoroughly with THF. The filtrate was concentrated and the residue was flash chromatographed on silica.gel (10% MeOH/CHCl3 containing 0.5% cone. NH4OH). The title compound (20.17 g, 93%) was obtained as a light yellow oil: 1H NMR (300 MHz, CDCl3) δ 7.56 (d, J = 7.8 Hz, 1 H), 7.02 - 7.35 (m, 3 H), 6.38 (s, 1 H), 3.88 (s, 2 H), 3.75 (s, 3 H), 2.49 (s, 3 H).
93%	With lithium aluminium tetrahydride In tetrahydrofuran for 23h; Heating / reflux;	1.c Preparation 1; Preparation of 1-Methyl-2-(methylaminomethyl)indole; c) 1-Methyl-2-(methylaminomethyl)indole A 3-liter 3-necked roundbottom flask equipped with overhead stirring was charged with N,1-dimethylindole-2-carboxamide (23.45 g, 124.58 mmole) and anhydrous THF (170 mL). The solution was stirred while a solution of LiAlH4 in THF (1.0 M, 250 mL, 250 mmole) was added via syringe. Gas was evolved during the addition of the first 50 mL of LiAlH4 solution. When the addition was complete, the resulting light yellow solution was heated at gentle reflux. After 23 hr, the reaction was cooled in ice and quenched by the sequential dropwise addition of H2O (9.5 mL), 15% NaOH (9.5 mL). and H2O (28.5 mL). The mixture was stirred for 15 min, then was filtered through celite, and the filter pad was washed thoroughly with THF. The filtrate was concentrated and the residue was flash chromatographed on silica gel (10% MeOH/CHCl3 containing 0.5% conc. NH4OH). The title compound (20.17 g, 93%) was obtained as a light yellow oil: 1H NMR (300 MHz, CDCl3) δ 7.56 (d, J=7.8 Hz, 1H), 7.02-7.35 (m, 3H), 6.38 (s, 1H), 3.88 (s, 2H), 3.75 (s, 3H), 2.49 (s, 3H).
93%	With lithium aluminium tetrahydride In tetrahydrofuran for 24h; Heating / reflux;	1.c A 3-liter 3-necked roundbottom flask equipped with overhead stirring was charged with N,1-dimethylindole-2-carboxamide (23.4 g, 124.6 mmole) and anhydrous THF (170 mL). The solution was stirred while a solution of LiAlH4 in THF (1.0 M, 250 mL, 250 mmole) was added via syringe. Gas was evolved during the addition of the first 50 mL of LiAlH4 solution. When the addition was complete, the resulting light yellow solution was heated at gentle reflux. After 24 hr, the reaction was cooled in ice and quenched by the sequential dropwise addition of H2O (9.5 mL), 15% NaOH (9.5 mL), and H2O (28.5 mL). The mixture was stirred for 15 min, then was filtered through celite, and the filter pad was washed thoroughly with THF. The filtrate was concentrated and the residue was flash chromatographed on silica gel (10% MeOH/CHCl3 containing 5% conc. NH4OH). The title compound (20.2 g, 93%) was obtained as a light yellow oil: MS (EI) m/e 175 (M+H)+.

80%	With lithium aluminium tetrahydride In tetrahydrofuran for 5h; Heating;
73%	With ammonium hydroxide; LiAlH₄ In tetrahydrofuran; CHCl₃/MeOH	1.b b b 1-Methyl-2-(methylaminomethyl)indole To a solution of N,1-dimethylindole-2-carboxamide (23.3 g, 124.2 mmole) in dry THF (400 mL) was added LiAlH4 (1.0 M in THF, 250 mL, 250 mmole). The reaction solution was heated to 70° C. under argon for 36 hr with stirring. The resulting white cloudy solution was allowed to cool to RT and then was submitted to a basic work-up according to the procedure of Micovic and Mihailovic (Micovic, V. M.; M. L. J. J. Org. Chem. 1956, 18, 1190). Purification by chromatography on silica gel (5% NH4OH in 9:1 CHCl3/MeOH) afforded the titled compound (15.8 g, 73%) as a colorless oil: MS (ES) m/e 175 (M+H)+.

Reference： [1]Current Patent Assignee: DEBIOPHARM INTERNATIONAL SA - EP1226138, 2004, B1
[2]Current Patent Assignee: DEBIOPHARM INTERNATIONAL SA - US6730684, 2004, B1 Location in patent: Page column 17
[3]Current Patent Assignee: DEBIOPHARM INTERNATIONAL SA - US6762201, 2004, B1 Location in patent: Page/Page column 13
[4]Cruces; Elorriaga; Fernandez Alvarez; Lopez Chico; Nieto Lopez [Farmaco, Edizione Scientifica, 1988, vol. 43, # 7-8, p. 567 - 573]
[5]Current Patent Assignee: DEBIOPHARM INTERNATIONAL SA - US6503903, 2003, B1

2
[ 18668-68-3 ]
[ 3514-15-6 ]
Buta-2,3-dienyl-methyl-(1-methyl-1H-indol-2-ylmethyl)-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
70%	With <i>tert</i>-butylamine

Reference： [1]Cruces; Elorriaga; Fernandez Alvarez; Lopez Chico; Nieto Lopez [Farmaco, Edizione Scientifica, 1988, vol. 43, # 7-8, p. 567 - 573]

3
[ 3514-15-6 ]
[ 3355-28-0 ]
But-2-ynyl-methyl-(1-methyl-1H-indol-2-ylmethyl)-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
70%	With <i>tert</i>-butylamine

Reference： [1]Cruces; Elorriaga; Fernandez Alvarez; Lopez Chico; Nieto Lopez [Farmaco, Edizione Scientifica, 1988, vol. 43, # 7-8, p. 567 - 573]

4
[ 3514-15-6 ]
[ 106-96-7 ]
Methyl-(1-methyl-1H-indol-2-ylmethyl)-prop-2-ynyl-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
75%	With <i>tert</i>-butylamine

Reference： [1]Cruces; Elorriaga; Fernandez Alvarez; Lopez Chico; Nieto Lopez [Farmaco, Edizione Scientifica, 1988, vol. 43, # 7-8, p. 567 - 573]

Yield	Reaction Conditions	Operation in experiment
	entspr. Indolcarboxamid, LiAlH4;
	entspr. Carboxamid, LiAlH4;

6
[ 3167-49-5 ]
[ 3514-15-6 ]
6-amino-N-methyl-N-(1-methyl-1H-indol-2-ylmethyl)-nicotinamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
72%	With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; triethylamine In dichloromethane; N,N-dimethyl-formamide for 16h;

Reference： [1]Miller, William H.; Seefeld, Mark A.; Newlander, Kenneth A.; Uzinskas, Irene N.; Burgess, Walter J.; Heerding, Dirk A.; Yuan, Catherine C. K.; Head, Martha S.; Payne, David J.; Rittenhouse, Stephen F.; Moore, Terrance D.; Pearson, Stewart C.; Berry, Valerie; DeWolf Jr., Walter E.; Keller, Paul M.; Polizzi, Brian J.; Qiu, Xiayang; Janson, Cheryl A.; Huffman, William F. [Journal of Medicinal Chemistry, 2002, vol. 45, # 15, p. 3246 - 3256]

7
trans-3-(3-pyridyl)acrylic acid [ No CAS ]
[ 3514-15-6 ]
(E)-N-Methyl-N-(1-methyl-1 H-indol-2-ylmethyl)-3-(pyridin-3-yl)acrylamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
40%	With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; triethylamine In N,N-dimethyl-formamide

8
[ 150-13-0 ]
[ 3514-15-6 ]
4-amino-N-methyl-N-(1-methyl-1H-indol-2-ylmethyl)-benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
93%	With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide for 12h;

9
[ 3514-15-6 ]
[ 139223-62-4 ]
(E)-3-(4-aminophenyl)-N-methyl-N-(1-methyl-1 H-indol-2-ylmethyl)acrylamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
19%	With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; triethylamine In N,N-dimethyl-formamide

10
[ 3514-15-6 ]
[ 65-85-0 ]
N-methyl-N-(1-methyl-1H-indol-2-ylmethyl)-benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
91%	With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide for 12h;

11
[ 3514-15-6 ]
[ 171050-05-8 ]
(2S)-2-[(carbomethoxy)methyl]-N,4-dimethyl-N-[(1-methyl-1H-indol-2-yl)-methyl]-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
92%	With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide for 18h;

12
[ 3514-15-6 ]
[ 175531-28-9 ]
(2R)-2-[(carbomethoxy)methyl]-N,4-dimethyl-N-[(1-methyl-1H-indol-2-yl)methyl]-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
92%	With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide for 18h;

13
[ 3514-15-6 ]
[ 167837-43-6 ]
[ 335027-53-7 ]

Reference： [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 3246 - 3256

14
[ 3514-15-6 ]
(E)-3-(2-aminopyrimidin-5-yl)acrylic acid [ No CAS ]
(E)-3-(2-aminopyrimidin-5-yl)-N-methyl-N-(1-methyl-1 H-indol-2-ylmethyl)acrylamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
89%	With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; triethylamine In N,N-dimethyl-formamide

15
[ 3514-15-6 ]
3-(6-aminopyridin-3-yl)propionic acid [ No CAS ]
3-(6-amino-pyridin-3-yl)-N-methyl-N-(1-methyl-1H-indol-2-ylmethyl)-propionamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
5%	With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; triethylamine In N,N-dimethyl-formamide

16
[ 3514-15-6 ]
[ 446263-92-9 ]
3-[(acetyl-methyl-amino)-methyl]-N-methyl-N-(1-methyl-1H-indol-2-ylmethyl)-benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
86%	With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; triethylamine In dichloromethane; N,N-dimethyl-formamide at 20℃; for 16h;

17
[ 3514-15-6 ]
4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carboxylic acid; hydrochloride [ No CAS ]
N,4-dimethyl-N-[(1-methyl-1H-indol-2-yl)methyl]-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In dichloromethane; N,N-dimethyl-formamide for 18h;

18
[ 3514-15-6 ]
3-[(N-acetyl-N-methylamino)methyl]-4-aminobenzoic acid trifluoroacetate [ No CAS ]
N-[(2-amino-5-{N-methyl-N-[(1-methylindol-2-yl)methyl]carbamoyl}phenyl)methyl]-N-methylacetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
89%	With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide for 12h;
89%	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In DMF (N,N-dimethyl-formamide) at 20℃; for 12h;	2 N-[(2-amino-5-{N-methyl-N-[(1-methylindol-2-yl)methyl]carbamoyl}phenyl)methyl]-N-methylacetamide Example 2 Preparation of N-[(2-amino-5-{N-methyl-N-[(1-methylindol-2-yl)methyl]carbamoyl}phenyl)methyl]-N-methylacetamide To a stirred solution of 4-amino-3-[(N-methylacetylamino)methyl]benzoic acid trifluoro acetate (0.73 g, 2.17 mmole), from Procedure 3, in DMF (20 ML) at RT was added diisopropylethyl amine (0.83 ml, 4.78 mmole), HOBt (0.32 g, 2.39 mmole), 1-methyl-2-(methylaminomethyl)indole (0.40 g, 2.39 mmole) and finally EDC (0.45 g, 2.39 mmole).. After 12 hr, the reaction contents were poured onto H2O (100 ML) and extracted with EtOAc (2*100 ML).. The organic phases were combined and sequentially washed with H2O (100 ML) and brine.. Drying over Na2SO4 and purification on silica (CHCl3/CH3OH. 95:5) afforded the title compound (0.73 g, 89%) as a light yellow solid: MS (ES) m/e 379 (M+H)+.

19
Methyl-[1-(1-methyl-1H-indol-2-yl)-meth-(E)-ylidene]-amine [ No CAS ]
[ 3514-15-6 ]

Yield	Reaction Conditions	Operation in experiment
5.39 g	With sodium tetrahydroborate In ethanol for 4h;

20
[ 3514-15-6 ]
[ 335030-42-7 ]
(E)-N-methyl-N-[(1-methyl-1 H-indol-2-ylmethyl)]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acrylamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
70%	With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 12h;

Reference： [1]Seefeld, Mark A.; Miller, William H.; Newlander, Kenneth A.; Burgess, Walter J.; DeWolf Jr., Walter E.; Elkins, Patricia A.; Head, Martha S.; Jakas, Dalia R.; Janson, Cheryl A.; Keller, Paul M.; Manley, Peter J.; Moore, Terrance D.; Payne, David J.; Pearson, Stewart; Polizzi, Brian J.; Qiu, Xiayang; Rittenhouse, Stephen F.; Uzinskas, Irene N.; Wallis, Nicola G.; Huffman, William F. [Journal of Medicinal Chemistry, 2003, vol. 46, # 9, p. 1627 - 1635]

21
[ 3514-15-6 ]
(E)-3-(6-Amino-5-methyl-pyridin-3-yl)-acrylic acid; hydrochloride [ No CAS ]
[ 335027-95-7 ]

Yield	Reaction Conditions	Operation in experiment
	With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 12h;

22
[ 3514-15-6 ]
(E)-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acrylic acid hydrochloride [ No CAS ]
[ 335028-13-2 ]

Yield	Reaction Conditions	Operation in experiment
88%	With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 12h;

23
[ 941605-13-6 ]
[ 3514-15-6 ]
N-methyl-N-(1-methyl-1H-indol-2-ylmethyl)-3-(5,7,8,9-tetrahydro-6-oxa-1,9-diaza-benzocyclohepten-3-yl)-acrylamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
25%	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 35℃;	9 EDC (0.10 g, 0.52 mmol) was added to a solution of 3-(5,7,8,9-Tetrahydro-6-oxa- l,9-diaza-benzocyclohepten-3-yl)-acrylic acid hydrochloride (0.11 g, 0.43 mmol), HOBt (64 mg, 0.47 mmol), Methyl-(1 -methyl- lH-indol-2-ylmethyl)-amine (128 mg, 0.47 mmol) and (/-Pr)2EtN (0.36 mL, 2.15 mmol) in DMF (6 mL). The mixture was allowed to stir overnight at 35 0C. The mixture was cooled to 0 0C and diluted with H2O (15 mL) with rapid stirring. The resulting gummy precipitate was filtered, washed with H2O (30 mL) then with Et2O (20 mL). The solid was dissolved in dichloromethane (100 mL), washed with H2O(50 mL), brine (50 mL), dried over MgSO2 , and treated with charcoal. The mixture was filtered and the filtrate was passed through a plug of silica gel. The silica gel was washed with ethyl acetate (50 mL) then with 5% methanol: dichloromethane (50 mL). The combined organic fractions were concentrated to give an oil. The resulting oil was triturated with etheϖhexanes (20 mL) until the oil was converted to a beige solid. Yield: 40 mg (25%) as a mixture of amide rotamers; 1H NMR (400 MHz, DMSO-d6) δ 8.24 (br s, IH), 7.92 and 7.85 (2 x s, IH), 7.50 - 7.39 (m, 3H), 7.18 - 6.92 (m, 3H), 6.78 (br s, IH), 6.41 and 6.20 (2 x s, IH), 5.07 and 4.83 (2 x s, 2H), 4.52 and 4.45 (2 x s, 2H), 3.71 - 3.61 (m, 5H), 3.50 - 3.40 (m, 2H), 3.10 and 2.95 (2 x s, 3H); ESI MS m/z 311 [C22H24N4O2 + H]+

Reference： [1]Current Patent Assignee: DEBIOPHARM INTERNATIONAL SA - WO2008/9122, 2008, A1 Location in patent: Page/Page column 84-85

24
3-(4-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-acrylic acid hydrochloride [ No CAS ]
[ 3514-15-6 ]
N-methyl-N-(1-methyl-1H-indol-2-ylmethyl)-3-(4-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-acrylamide dihydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
42%	Stage #1: 3-(4-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-acrylic acid hydrochloride; 1-methyl-2-(methylaminomethyl)-1H-indole With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride at 40℃; Stage #2: With hydrogenchloride In diethyl ether Stage #3: With hydrogenchloride In diethyl ether; dichloromethane	11 EDC (0.21 g, 1.1 mmol) was added to a suspension of methyl-(2-methyl- benzofuran-3-ylmethyl)-amine (158 mg, 0.9 mmol) and 3-(4-Methyl-2,3,4,5-tetrahydro- lH-pyrido[2,3-e][l,4]diazepin-7-yl)-acrylic acid hydrochloride (201 mg, 0.75 mmol). The mixture was allowed to stir overnight at 40 °C. The mixture was cooled to 0 0C and diluted with H2O (6OmL) with rapid stirring. The resulting precipitate was filtered, washed with H2O (20 mL) then dried under high vacuum. The solid was then subjected to flash chromatography on silicia gel using 5% methonakdichloromethane. The fractions were collected and treated with 5 mL of 2.0M HCL in Et2O. The suspension was concentrated, triturated with Et2O (50 Ml then filtered to give a coupled solid, were coupled. The resulting solid was dissolved in methylene chloride (5 mL) and treated with 2M HCl in ether (0.75 mL, 1.5 mmol). The yellow precipitate was filtered, triturated with diethyl ether and dried under high vacuum to afford the title compound as a white solid (138 mg, 42%). 1H NMR (300 MHz, DMSO-d6) 11.92 (bs, IH) 8.43-8.17 (m, 2H), 7.53- 7.38 (m, 3H), 7.29-6.98 (m, 3H), 6.40 (s, IH), 5.05-4.84 (m, 2H), 4.55-4.63 (m, IH), 4.31-4.38 (IH), 3.64-3.80 (m, 6H), 3.33-3.45 (m, IH), 2.97-2.93 (m, 2H) 2.82-2.79 (m, 3H); MS (ESI) m/e 390 (C23H27N5O + H)+.

Reference： [1]Current Patent Assignee: DEBIOPHARM INTERNATIONAL SA - WO2008/9122, 2008, A1 Location in patent: Page/Page column 90-91

25
[ 3514-15-6 ]
(E)-3-[6-(Acetylamino)-5-methylpyridin-3-yl]-N-methyl-N-(1-methyl-1H-indol-2-ylmethyl)acrylamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: hydroxybenzotriazole monohydrate; diisopropylethylamine; EDC / dimethylformamide / 12 h / 20 °C 2: 93 percent / NaHCO₃ / tetrahydrofuran / 50 h / 60 °C

26
[ 27421-51-8 ]
[ 3514-15-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: methanol / 24 h / 20 °C 2: 5.39 g / NaBH₄ / ethanol / 4 h

27
[ 118618-61-4 ]
[ 3514-15-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 93 percent / diethyl ether; dioxane; H₂O / 3 h / Ambient temperature 2: 80 percent / lithium aluminium hydride / tetrahydrofuran / 5 h / Heating

Reference： [1]Cruces; Elorriaga; Fernandez Alvarez; Lopez Chico; Nieto Lopez [Farmaco, Edizione Scientifica, 1988, vol. 43, # 7-8, p. 567 - 573]

28
[ 3514-15-6 ]
[ 814-68-6 ]
[ 335033-27-7 ]

Yield	Reaction Conditions	Operation in experiment
80%	With triethylamine In dichloromethane for 2h;	23.a a) N-Methyl-N-(l-methyl-lH-indol-2-yhnethyl)acrylamide; A solution of memyl-(l-methyl-lH-mdol-2-ylmethyl)amine (2.00 g, 11.5 mmol) in CH2Cl2 (100 mL) was treated with acryloyl chloride (1.03 mL, 12.7 mmol) followed by Et3N (1.8 mL, 13 mmol). After stirring for 2 h, the solution was diluted with CH2Cl2 (100 mL) and washed with saturated aqueous NaHCO3 (200 mL). The aqueous layer was extracted with CH2Cl2 (200 mL). The combined organic layers were dried over Na2SO4, filtered and concentrated to an orange oil. Purification by flash column chromatography (silica gel, CH2Cl2ZMeOH, 99.5:0.5 to 99:1) gave the title compound (2.10 g, 80%) as a tan oil: 1H NMR (300 MHz, CDCl3) δ 7.59-7.56 (m, IH), 7.32-7.19 (m, 2H)5 7.13-7.08 (m, IH), 6.66-6.57 (m, IH), 6.47-6.38 (m, 2H), 5.78-5.74 (m, IH), 4.88^.74 (m, 2H), 3.69 (s,3H), 3.06-2.97 (m, 3H); MS (ESI) m/e 229 (M + H)+.
76%	With triethylamine In dichloromethane at -78 - -30℃; for 0.5h;	160.b b) N-METHYL-N-(L-METHYL-LH-INDOL-2-YLMETHYL)-ACRYLAMIDE Acryloyl chloride (5.13 mL, 63.1 mmol) was added dropwise to a stirred CH2C12 (100 mL) solution of methyl-(1-methyl-1H-indol-2-ylmethyl)-amine (10.0 g, 57.4 mmol) and triethylamine (12 mL, 86.1 mmol) AT-78 °C. The reaction mixture was warmed to-30 °C over 30 min and quenched with water. The reaction mixture was diluted with CH2C12 (100 mL), washed with dilute NAHC03, HCl and water, dried and evaporated to afford 9.91 g (76%) title COMPOUND.'H NMR (300 MHz, DMSO-D6) 8 7.44 (m, 2H), 7.12 (t, J= 7.2Hz, 1H), 7.00 (t, J= 7.2Hz, 1H), 6.81 (dd, J= 7.4 and 16.7Hz, 1H), 6.40 and 6.14 (rotamers, 2s, 1H), 6.20 (dd, J= 2.5 and 16.7Hz, 1H), 5.7 (m, 1H), 4.90 and 4.80 (rotamers, 2s, 2H), 3. 68 and 3.66 (rotamers, 2s, 3H), 3.00 and 2.96 (rotamers, 2s, 3H). MS (ESI) INULE : 229.1 (M+H) +.
	With triethylamine In dichloromethane	76.a Preparation of (E)-N-methyl-N-(1-methyl-1 H -indol-2-ylmethyl)-3-[6-(phenylamino)pyridin-3-yl]acrylamide a) N-Methyl-N-(1-methyl-1H-indol-2-ylmethyl)acrylamide To a stirred solution of 1-methyl-2-(methylaminomethyl)-1H-indole (1.5 g, 8.6 mmole) and Et3N (1.35 mL, 9.6 mmole) in CH2Cl2 (75 mL) at 0 °C was added dropwise acryloyl chloride (0.77 mL, 9.5 mmole) over 5 minutes. After 2 h the reaction was washed with cold H2O, brine, dried (MgSO4) and concentrated under vacuum. The residue was used without further purification.

3 g	With triethylamine In dichloromethane at -78℃; for 2h;	To a stirred solution of compound 2 (4g, 22.9mmol ) in DCM (40ml ) were added triethylamine (2.32 g, 22.9 mmol )and acryloyl chloride 2a ( 2g, 22.9mmol ) at -78°C and the total reaction mixture stirred at - 78°C for 2h . Water was added and warmed to room temperature. Reaction mixture was extracted with ethyl acetate, dried over sodium sulphate and concentrated under vacuum. Crude material was purified by eluting with 60% ethyl acetate in pet ether to get the desired compound A (3 g). MS(ESI): m/z229(M+H)+
3 g	With triethylamine In dichloromethane at -78℃; for 2h;	Synthesis of Intermediate A Step-2 [0026] To a stirred solution of compound 2 (4 g, 22.9 mmol) in DCM (40 ml) were added triethylamine (2.32 g, 22.9 mmol) and acryloyl chloride 2a (2 g, 22.9 mmol) at -78° C. and the total reaction mixture stirred at -78° C. for 2 h. Water was added and warmed to room temperature. Reaction mixture was extracted with ethyl acetate, dried over sodium sulphate and concentrated under vacuum. Crude material was purified by eluting with 60% ethyl acetate in pet ether to get the desired compound A (3 g). MS (ESI): m/z 229 (M+H)+

Reference： [1]Current Patent Assignee: DEBIOPHARM INTERNATIONAL SA - WO2007/53131, 2007, A2 Location in patent: Page/Page column 127
[2]Current Patent Assignee: DEBIOPHARM INTERNATIONAL SA - WO2004/52890, 2004, A1 Location in patent: Page 188-189
[3]Current Patent Assignee: DEBIOPHARM INTERNATIONAL SA - EP1226138, 2004, B1
[4]Current Patent Assignee: KUMAR - WO2013/42035, 2013, A1 Location in patent: Page/Page column 8
[5]Current Patent Assignee: KUMAR - US2014/249170, 2014, A1 Location in patent: Paragraph 0024; 0026

29
[ 118-90-1 ]
[ 3514-15-6 ]
[ 335059-00-2 ]

Yield	Reaction Conditions	Operation in experiment
37%	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In DMF (N,N-dimethyl-formamide) at 20℃;	8 Example 8; Preparation of N,2-Dimethyl-N-[(1-methyl-1H-indol-2-yl)methyl]benzamide; a) N,2-Dimethyl-N-[(1-methyl-1H-indol-2-yl)methyl]benzamide EDC (0.22 g, 1.15 mmole) was added to a solution of ortho-toluic acid (0.15 g, 1.10 mmole), 1-methyl-2-(methylaminomethyl)indole (0.20 g, 1.15 mmole), and HOBt.H2O (0.15 g, 1.11 mmole) in DMF at RT. The reaction was stirred overnight, then was concentrated in vacuo. The residue was diluted with 5% NaHCO3 and extracted with CH2Cl2. The combined organic extracts were washed with brine and dried over MgSO4. Flash chromatography on silica gel (20% EtOAc/hexanes) gave a colorless gum, which was triturated with Et2O to afford the title compound (0.2 g, 37%) as a white solid: 1H NMR (300 MHz, CDCl3) indicated an approximately 5:1 mixture of amide rotamers; for the major rotamer: δ 7.60 (d, J=7.7 Hz, 1H), 7.05-7.40 (m, 7H), 6.52 (s, 1H), 5.01 (s, 2H), 3.85 (s, 3H), 2.71 (s, 3H), 2.30 (s, 3H); for the minor rotamer: δ 7.60 (d, J=7.7 Hz, 1H), 7.05-7.40 (m, 7H), 6.44 (s, 1H), 4.52 (s, 2H), 3.50 (s, 3H), 3.14 (s, 3H), 2.37 (s, 3H); MS (ES) m/e 293 (M+H)+. Anal. Calcd for C19H20N2O.0.35H2O: C, 76.40; H, 6.99; N, 9.38. Found: C, 76.10; H, 6.83; N, 9.33

Reference： [1]Current Patent Assignee: DEBIOPHARM INTERNATIONAL SA - US6730684, 2004, B1 Location in patent: Page column 23

30
[ 3514-15-6 ]
[ 88-65-3 ]
[ 335059-15-9 ]

Yield	Reaction Conditions	Operation in experiment
63%	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In DMF (N,N-dimethyl-formamide) at 20℃;	Scheme I.a; 3.b Preparation 3; Preparation of 2-Bromo-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]benzamide; a) 2-Bromo-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]benzamide; Method II EDC (660 mg, 3.44 mmole) was added to a solution of 2-bromobenzoic acid (693 mg, 3.45 mmole), 1-methyl-2-(methylaminomethyl)indole (600 mg, 3.45 mmole), and HOBt.H2O (466 mg, 3.45 mmole) in DMF at RT. The reaction was stirred overnight, then was concentrated in vacuo. The residue was diluted with 5% NaHCO3 and extracted with CH2Cl2. The combined organic extracts were washed with brine and dried over MgSO4. Flash chromatography on silica gel (2% MeOH/CH2Cl2) gave the title compound (750 mg, 63%): MS (ES) m/e 357 (M+H)+.

Reference： [1]Current Patent Assignee: DEBIOPHARM INTERNATIONAL SA - US6730684, 2004, B1 Location in patent: Page column 7; 18

31
[ 3514-15-6 ]
[ 947-84-2 ]
[ 335058-94-1 ]

Yield	Reaction Conditions	Operation in experiment
25%	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In DMF (N,N-dimethyl-formamide) at 20℃;	2 Example 2; Preparation of N-Methyl-N-[(1-methyl-1H-indol-2-yl)methyl]-2-phenylbenzamide; a) N-Methyl-N-[(1-methyl-1H-indol-2-yl)methyl]-2-phenylbenzamide EDC (0.22 g, 1.14 mmole) was added to a solution of 2-biphenylcarboxylic acid (0.22 g, 1.14 mmole), 1-methyl-2-(methylaminomethyl)indole (0.20 g, 1.15 mmole), and HOBt.H2O (0.15 g, 1.11 mmole) in DMF (20 mL) at RT. The reaction was stirred overnight, then was concentrated in vacuo. The residue was diluted with 5% NaHCO3 and extracted with CH2Cl2. The combined organic extracts were washed with brine and dried over MgSO4. Flash chromatography on silica gel (3% MeOH/CH2Cl2) followed by preparative TLC (3% MeOH/CH2Cl2) gave the title compound (0.10 g, 25%) as a light yellow solid: 1H NMR (360 MHz, CDCl3) indicated an approximately 5:1 mixture of amide rotamers; for the major rotamer: δ 7.03-7.58 (m, 13H), 6.19 (s, 1H), 4.50 -5.00 (m, 2H), 3.57 (s, 3H), 2.40 (s, 3H); for the minor rotamer: δ 7.03-7.58 (m, 13H), 6.14 (s, 1H), 4.50-5.00 (m, 2H), 3.38 (s, 3H), 2.76 (s, 3H); MS (ES) m/e 356 (M+H)+. Anal. Calcd for C24H22N2O.0.80H2O: C, 78.15; H, 6.45; N, 7.59. Found: C, 77.96; H, 6.29; N, 7.35.

Reference： [1]Current Patent Assignee: DEBIOPHARM INTERNATIONAL SA - US6730684, 2004, B1 Location in patent: Page column 21

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P378
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Physical hazards
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
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H227	Combustible liquid
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
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H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
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H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
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H340	May cause genetic defects
H341	Suspected of causing genetic defects
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H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 3514-15-6 ]

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[ 3514-15-6 ] Synthesis Path-Downstream 1~31

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