3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N,N-dimethyl-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxylic acid

C172H178Cl5N19O15 — CID 159101151

IUPAC3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N,N-dimethyl-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxylic acid
SMILESCOCCNC(=O)c1ccc2c(C(=O)[C@@H](NCCc3ccc(C)cc3Cl)c3ccccc3)c[nH]c2c1.COCCNC(=O)c1ccc2c(C(=O)[C@H](NCCc3ccc(C)cc3Cl)c3ccccc3)c[nH]c2c1.Cc1ccc(CCN[C@@H](C(=O)c2c[nH]c3cc(C(=O)N(C)C)ccc23)c2ccccc2)c(Cl)c1.Cc1ccc(CCN[C@@H](C(=O)c2c[nH]c3cc(C(=O)NCCN(C)C)ccc23)c2ccccc2)c(Cl)c1.Cc1ccc(CCN[C@H](C(=O)c2c[nH]c3cc(C(=O)NCCN(C)C)ccc23)c2ccccc2)c(Cl)c1.Cc1ccc(CCN[C@H](C(=O)c2c[nH]c3cc(C(=O)O)ccc23)c2ccccc2)cc1
InChIInChI=1S/2C30H33ClN4O2.2C29H30ClN3O3.C28H28ClN3O2.C26H24N2O3/c2*1-20-9-10-21(26(31)17-20)13-14-32-28(22-7-5-4-6-8-22)29(36)25-19-34-27-18-23(11-12-24(25)27)30(37)33-15-16-35(2)3;2*1-19-8-9-20(25(30)16-19)12-13-31-27(21-6-4-3-5-7-21)28(34)24-18-33-26-17-22(10-11-23(24)26)29(35)32-14-15-36-2;1-18-9-10-19(24(29)15-18)13-14-30-26(20-7-5-4-6-8-20)27(33)23-17-31-25-16-21(11-12-22(23)25)28(34)32(2)3;1-17-7-9-18(10-8-17)13-14-27-24(19-5-3-2-4-6-19)25(29)22-16-28-23-15-20(26(30)31)11-12-21(22)23/h2*4-12,17-19,28,32,34H,13-16H2,1-3H3,(H,33,37);2*3-11,16-18,27,31,33H,12-15H2,1-2H3,(H,32,35);4-12,15-17,26,30-31H,13-14H2,1-3H3;2-12,15-16,24,27-28H,13-14H2,1H3,(H,30,31)/t2*28-;2*27-;26-;24-/m101010/s1
InChIKeyKDHLJVZRJLTQMG-UPTFOTPISA-N
MW2928.70 g/mol
LogP31.40
Rot. Bonds60

About 3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N,N-dimethyl-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxylic acid

3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N,N-dimethyl-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxylic acid (PubChem CID 159101151) has the molecular formula C172H178Cl5N19O15 and a molecular weight of 2928.70 g/mol. Its IUPAC name is 3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N,N-dimethyl-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N,N-dimethyl-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxylic acid
PubChem CID159101151
Molecular FormulaC172H178Cl5N19O15
Molecular Weight2928.70 g/mol
Exact Mass2924.22
IUPAC Name3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N,N-dimethyl-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxylic acid
SMILESCOCCNC(=O)c1ccc2c(C(=O)[C@@H](NCCc3ccc(C)cc3Cl)c3ccccc3)c[nH]c2c1.COCCNC(=O)c1ccc2c(C(=O)[C@H](NCCc3ccc(C)cc3Cl)c3ccccc3)c[nH]c2c1.Cc1ccc(CCN[C@@H](C(=O)c2c[nH]c3cc(C(=O)N(C)C)ccc23)c2ccccc2)c(Cl)c1.Cc1ccc(CCN[C@@H](C(=O)c2c[nH]c3cc(C(=O)NCCN(C)C)ccc23)c2ccccc2)c(Cl)c1.Cc1ccc(CCN[C@H](C(=O)c2c[nH]c3cc(C(=O)NCCN(C)C)ccc23)c2ccccc2)c(Cl)c1.Cc1ccc(CCN[C@H](C(=O)c2c[nH]c3cc(C(=O)O)ccc23)c2ccccc2)cc1
InChIInChI=1S/2C30H33ClN4O2.2C29H30ClN3O3.C28H28ClN3O2.C26H24N2O3/c2*1-20-9-10-21(26(31)17-20)13-14-32-28(22-7-5-4-6-8-22)29(36)25-19-34-27-18-23(11-12-24(25)27)30(37)33-15-16-35(2)3;2*1-19-8-9-20(25(30)16-19)12-13-31-27(21-6-4-3-5-7-21)28(34)24-18-33-26-17-22(10-11-23(24)26)29(35)32-14-15-36-2;1-18-9-10-19(24(29)15-18)13-14-30-26(20-7-5-4-6-8-20)27(33)23-17-31-25-16-21(11-12-22(23)25)28(34)32(2)3;1-17-7-9-18(10-8-17)13-14-27-24(19-5-3-2-4-6-19)25(29)22-16-28-23-15-20(26(30)31)11-12-21(22)23/h2*4-12,17-19,28,32,34H,13-16H2,1-3H3,(H,33,37);2*3-11,16-18,27,31,33H,12-15H2,1-2H3,(H,32,35);4-12,15-17,26,30-31H,13-14H2,1-3H3;2-12,15-16,24,27-28H,13-14H2,1H3,(H,30,31)/t2*28-;2*27-;26-;24-/m101010/s1
InChIKeyKDHLJVZRJLTQMG-UPTFOTPISA-N
XLogP31.40
TPSA468.29 Ų
H-Bond Donors17
H-Bond Acceptors22
Rotatable Bonds60
Heavy Atoms211
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002928.70
LogP ≤ 531.40
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N,N-dimethyl-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxylic acid with MolForge

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Related Compounds

(2S)-2-[[1-[2-[1-[[4-[[3-[2-[(2S)-2-[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-acetyl]indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-oxo-acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 129901230
methyl (2S)-3-(1H-indol-3-yl)-2-[[1-[2-[1-[[4-[[3-[2-[(2S)-2-[[(1S)-1-(1H-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-acetyl]indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-oxo-acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 129905483
1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine
CID 157241145
N-methyl-3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide;N-methyl-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide;N-methyl-3-[3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indol-6-yl]propanamide;3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxylic acid;3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2,2,2-trifluoroethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2,2,2-trifluoroethyl)-1H-indole-6-carboxamide
CID 157776520
tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
CID 158325679
1-[4-Chloro-1-(2-hydroxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;(4,4-difluorocyclohexyl)methanamine;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone
CID 158872710
1-(Aminomethyl)-4,4-difluorocyclohexan-1-ol;1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;1-[4-chloro-1-(1-methylazetidin-3-yl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;hydrochloride
CID 159203299
1-(aminomethyl)-3,3-difluorocyclohexan-1-ol;1-bromo-2-methoxyethane;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2,2,2-trifluoroethanone
CID 159621565
1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxamide;2-chloro-N,N-dimethylacetamide;4-chloro-1-[2-(dimethylamino)-2-oxoethyl]indole-3-carboxylic acid;4-chloro-1H-indole-3-carboxylic acid
CID 159988819
1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(3,3,3-trifluoropropyl)indole-3-carboxylic acid;1-[4-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]-2,2,2-trifluoroethanone;(4,4-difluorocyclohexyl)methanamine;1,1,1-trifluorobutane;hydrochloride
CID 160299581
(dichloro-lambda3-chloranyl)-(1H-indol-3-yl)methanone;bis(1H-indole);1H-indole-3-carbonyl chloride;1H-indole-3-carboxamide;1H-indole-3-carboxylic acid;methane;N-methyl-1H-indole-3-carboxamide;2,2,2-trifluoro-1-(1H-indol-3-yl)ethanone
CID 160480773
2-(bromomethyl)oxolane;4-chloro-1H-indole;4-chloro-1-(oxolan-2-ylmethyl)indole;4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;(4,4-difluorocyclohexyl)methanamine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 160627928

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N,N-dimethyl-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxylic acid?
The IUPAC name of 3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N,N-dimethyl-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxylic acid (CID 159101151) is 3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N,N-dimethyl-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N,N-dimethyl-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N,N-dimethyl-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxylic acid is COCCNC(=O)c1ccc2c(C(=O)[C@@H](NCCc3ccc(C)cc3Cl)c3ccccc3)c[nH]c2c1.COCCNC(=O)c1ccc2c(C(=O)[C@H](NCCc3ccc(C)cc3Cl)c3ccccc3)c[nH]c2c1.Cc1ccc(CCN[C@@H](C(=O)c2c[nH]c3cc(C(=O)N(C)C)ccc23)c2ccccc2)c(Cl)c1.Cc1ccc(CCN[C@@H](C(=O)c2c[nH]c3cc(C(=O)NCCN(C)C)ccc23)c2ccccc2)c(Cl)c1.Cc1ccc(CCN[C@H](C(=O)c2c[nH]c3cc(C(=O)NCCN(C)C)ccc23)c2ccccc2)c(Cl)c1.Cc1ccc(CCN[C@H](C(=O)c2c[nH]c3cc(C(=O)O)ccc23)c2ccccc2)cc1.
What is the InChIKey of 3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N,N-dimethyl-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxylic acid?
The InChIKey is KDHLJVZRJLTQMG-UPTFOTPISA-N. The full InChI is InChI=1S/2C30H33ClN4O2.2C29H30ClN3O3.C28H28ClN3O2.C26H24N2O3/c2*1-20-9-10-21(26(31)17-20)13-14-32-28(22-7-5-4-6-8-22)29(36)25-19-34-27-18-23(11-12-24(25)27)30(37)33-15-16-35(2)3;2*1-19-8-9-20(25(30)16-19)12-13-31-27(21-6-4-3-5-7-21)28(34)24-18-33-26-17-22(10-11-23(24)26)29(35)32-14-15-36-2;1-18-9-10-19(24(29)15-18)13-14-30-26(20-7-5-4-6-8-20)27(33)23-17-31-25-16-21(11-12-22(23)25)28(34)32(2)3;1-17-7-9-18(10-8-17)13-14-27-24(19-5-3-2-4-6-19)25(29)22-16-28-23-15-20(26(30)31)11-12-21(22)23/h2*4-12,17-19,28,32,34H,13-16H2,1-3H3,(H,33,37);2*3-11,16-18,27,31,33H,12-15H2,1-2H3,(H,32,35);4-12,15-17,26,30-31H,13-14H2,1-3H3;2-12,15-16,24,27-28H,13-14H2,1H3,(H,30,31)/t2*28-;2*27-;26-;24-/m101010/s1.
What are the key properties of 3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N,N-dimethyl-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxylic acid?
3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N,N-dimethyl-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxylic acid has a molecular weight of 2928.70 g/mol, XLogP of 31.40, 60 rotatable bonds, 17 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N,N-dimethyl-1H-indole-6-carboxamide;3-[(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-methoxyethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 159101151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).