AG0077PD

171489-59-1 | (1R,3R)-Methyl 1-(benzo[d][1,3]dioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

AG0077PD

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CAS Number	171489-59-1
Catalog Number	AG0077PD(AGN-PC-0Q9W85)
Chemical Name	(1R,3R)-Methyl 1-(benzo[d][1,3]dioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
IUPAC Name	methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
InChI	InChI=1S/C22H19ClN2O5/c1-28-22(27)16-9-14-13-4-2-3-5-15(13)24-20(14)21(25(16)19(26)10-23)12-6-7-17-18(8-12)30-11-29-17/h2-8,16,21,24H,9-11H2,1H3/t16-,21-/m1/s1
InChI Key	JUKHNCNDFOAFLT-IIBYNOLFSA-N
MDL Number	MFCD04973633
Molecular Formula	C22H19ClN2O5
Molecular Weight	426.8497
SMILES	O1COC2=C1C=CC(=C2)[C@H]2N([C@H](CC1=C2NC2=CC=CC=C12)C(=O)OC)C(CCl)=O
UNII	1P8ITA120M
Synonyms	(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indole-3-carboxylic acid methyl ester, 171489-59-1, Chloropretadalafil, (1R,3R)-Methyl 1-(benzo[d][1,3]dioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate, UNII-1P8ITA120M, 1P8ITA120M, (1R,3R)-1-(1,3-BENZODIOXOL-5-YL)-2-(CHLOROACETYL)-2,3,4,9-TETRAHYDRO-1H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID METHYL ESTER, (1R,3R)-1-Benzo[1,3]dioxol-5-yl-2-(2-chloro-acetyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid methyl ester, 171596-58-0, C22H19ClN2O5, (1R,3R)-1-(1,3-Benzodioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic Acid Methyl Ester, methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate, Methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indole-3-carboxylate, Chloropretadalafil (Methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1H-pyrido-[3,4-b]indole-3-carboxylate), methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate, PYR290, SCHEMBL1420267, JUKHNCNDFOAFLT-IIBYNOLFSA-N, (1R,3S)-1-(1,3-Benzodioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic Acid Methyl Ester, ANW-66344, MFCD04973633, ZINC22009326, AKOS016004723, ACN-054459, 629652-44-4, AC-26315, AJ-80394, AK-59922, AS-35030, BC201835, SC-22231, AX8018843, RT-021833, FT-0662553, FT-0672215, ST24033584, ydro-1H-pyrido[3,4-b]indole-3-carboxylate, Z2024, J-500466, (1R,3R)-METHYL-1,2,3,4-TETRAHYDRO-2-CHLOROACETYL-1, methyl (1R,3R)-1-(benzo[d][1,3]dioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrah, (1R)-1beta-(1,3-Benzodioxole-5-yl)-2-(chloroacetyl)-1,2,3,4-tetrahydro-beta-carboline-3beta-carboxylic acid methyl ester, (1R,3R)-1-Benzo[1,3]dioxol-5-yl-2-(2-chloroethanoyl)2,3,4,9-tetrahydro-1H-b-carboline-3-carboxylic acid methyl ester, (1R,3R)-Methyl-1,2,3,4-tetrahydro-2-chloroacetyl-1-(3,4-methylenedioxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate (Chloropretadalafil), (1S,3S)-methyl 1-(benzo[d][1,3]dioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indole-3-carboxylate, 1H-Pyrido[3,4-b]indole-3-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-, methyl ester, (1R,3R)-, methyl (1R,3R)-1-(1,3-benzodioxo1-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate, METHYL (1R,3R)-1-(2H-1,3-BENZODIOXOL-5-YL)-2-(2-CHLOROACETYL)-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLATE, CID 4257302, CID10873617, (1R,3R)-METHYL-1,2,3,4-TETRAHYDRO-2-CHLOROACETYL-1-(3,4-METHYLENEDIOXYPHENYL)-9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLATE, (6R,12aR)-methyl1,2,3,4-tetrahydro-2-chloroacetyl-1-(3,4-methylenedioxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate, 1R,3R)-METHYL-1,2,3,4-TETRAHYDRO-2-CHLOROACETYL-1-(3,4-METHYLENEDIOXYPHENYL)-9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLATE, Methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-,

Complexity	678
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	426.098g/mol
Formal Charge	0
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	426.853g/mol
Monoisotopic Mass	426.098g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	80.9A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H317-H319
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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