(2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;tert-butyl (2S,3aS,7aS)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(3-chloro-2-fluorophenyl)methanamine;hydrochloride

C70H88Cl4F3N7O10 — CID 157192938

IUPAC(2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;tert-butyl (2S,3aS,7aS)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(3-chloro-2-fluorophenyl)methanamine;hydrochloride
SMILESCC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@H]3CCCC[C@@H]32)c2ccccc12.CC(C)(C)OC(=O)N1[C@H](C(=O)NCc2cccc(Cl)c2F)C[C@@H]2CCCC[C@@H]21.CC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.Cl.NCc1cccc(Cl)c1F
InChIInChI=1S/C28H29ClFN3O3.C21H28ClFN2O3.C14H23NO4.C7H7ClFN.ClH/c1-17(34)21-15-32(24-12-5-3-9-20(21)24)16-26(35)33-23-11-4-2-7-18(23)13-25(33)28(36)31-14-19-8-6-10-22(29)27(19)30;1-21(2,3)28-20(27)25-16-10-5-4-7-13(16)11-17(25)19(26)24-12-14-8-6-9-15(22)18(14)23;1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17;8-6-3-1-2-5(4-10)7(6)9;/h3,5-6,8-10,12,15,18,23,25H,2,4,7,11,13-14,16H2,1H3,(H,31,36);6,8-9,13,16-17H,4-5,7,10-12H2,1-3H3,(H,24,26);9-11H,4-8H2,1-3H3,(H,16,17);1-3H,4,10H2;1H/t18-,23-,25-;13-,16-,17-;9-,10-,11-;;/m000../s1
InChIKeyGZUNGQUWVQPNIK-KWDWMKRPSA-N
MW1386.32 g/mol
LogP14.77
Rot. Bonds11

About (2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;tert-butyl (2S,3aS,7aS)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(3-chloro-2-fluorophenyl)methanamine;hydrochloride

(2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;tert-butyl (2S,3aS,7aS)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(3-chloro-2-fluorophenyl)methanamine;hydrochloride (PubChem CID 157192938) has the molecular formula C70H88Cl4F3N7O10 and a molecular weight of 1386.32 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;tert-butyl (2S,3aS,7aS)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(3-chloro-2-fluorophenyl)methanamine;hydrochloride.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;tert-butyl (2S,3aS,7aS)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(3-chloro-2-fluorophenyl)methanamine;hydrochloride
PubChem CID157192938
Molecular FormulaC70H88Cl4F3N7O10
Molecular Weight1386.32 g/mol
Exact Mass1383.53
IUPAC Name(2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;tert-butyl (2S,3aS,7aS)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(3-chloro-2-fluorophenyl)methanamine;hydrochloride
SMILESCC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@H]3CCCC[C@@H]32)c2ccccc12.CC(C)(C)OC(=O)N1[C@H](C(=O)NCc2cccc(Cl)c2F)C[C@@H]2CCCC[C@@H]21.CC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.Cl.NCc1cccc(Cl)c1F
InChIInChI=1S/C28H29ClFN3O3.C21H28ClFN2O3.C14H23NO4.C7H7ClFN.ClH/c1-17(34)21-15-32(24-12-5-3-9-20(21)24)16-26(35)33-23-11-4-2-7-18(23)13-25(33)28(36)31-14-19-8-6-10-22(29)27(19)30;1-21(2,3)28-20(27)25-16-10-5-4-7-13(16)11-17(25)19(26)24-12-14-8-6-9-15(22)18(14)23;1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17;8-6-3-1-2-5(4-10)7(6)9;/h3,5-6,8-10,12,15,18,23,25H,2,4,7,11,13-14,16H2,1H3,(H,31,36);6,8-9,13,16-17H,4-5,7,10-12H2,1-3H3,(H,24,26);9-11H,4-8H2,1-3H3,(H,16,17);1-3H,4,10H2;1H/t18-,23-,25-;13-,16-,17-;9-,10-,11-;;/m000../s1
InChIKeyGZUNGQUWVQPNIK-KWDWMKRPSA-N
XLogP14.77
TPSA222.91 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001386.32
LogP ≤ 514.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;tert-butyl (2S,3aS,7aS)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(3-chloro-2-fluorophenyl)methanamine;hydrochloride with MolForge

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Related Compounds

3-[({(2S,4R)-1-[2-(3-Acetyl-indol-1-yl)-acetyl]-4-fluoro-pyrrolidine-2-carbonyl}-amino)-methyl]-5-chloro-4-fluoro-benzoic acid
CID 68283607
(3-acetyl-1-{2-[(2S,4R)-2-(3-chloro-2-fluoro-benzylcarbamoyl)-4-fluoro-pyrrolidin-1-yl]-2-oxo-ethyl}-1H-indol-6-yl)-acetic acid methyl ester
CID 68283689
(3-Acetyl-1-{2-[(2S,4R)-2-(3-chloro-2-fluoro-benzylcarbamoyl)-4-fluoro-pyrrolidin-1-yl]-2-oxo-ethyl}-1H-indol-6-yl)-acetic acid
CID 68284310
2-[3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetic acid
CID 71042606
(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide
CID 71042646
tert-butyl (3S)-3-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]amino]pyrrolidine-1-carboxylate
CID 118322336
1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylic acid
CID 118322384
methyl 1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylate
CID 118322426
tert-butyl 3-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
CID 118324215
(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
4-[[3-[5-Chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-pyrrolidin-1-ylpropyl]amino]cyclohexane-1-carboxylic acid
CID 17858933
4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid
CID 58778512

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;tert-butyl (2S,3aS,7aS)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(3-chloro-2-fluorophenyl)methanamine;hydrochloride?
The IUPAC name of (2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;tert-butyl (2S,3aS,7aS)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(3-chloro-2-fluorophenyl)methanamine;hydrochloride (CID 157192938) is (2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;tert-butyl (2S,3aS,7aS)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(3-chloro-2-fluorophenyl)methanamine;hydrochloride.
What is the SMILES notation for (2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;tert-butyl (2S,3aS,7aS)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(3-chloro-2-fluorophenyl)methanamine;hydrochloride?
The canonical SMILES for (2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;tert-butyl (2S,3aS,7aS)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(3-chloro-2-fluorophenyl)methanamine;hydrochloride is CC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@H]3CCCC[C@@H]32)c2ccccc12.CC(C)(C)OC(=O)N1[C@H](C(=O)NCc2cccc(Cl)c2F)C[C@@H]2CCCC[C@@H]21.CC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.Cl.NCc1cccc(Cl)c1F.
What is the InChIKey of (2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;tert-butyl (2S,3aS,7aS)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(3-chloro-2-fluorophenyl)methanamine;hydrochloride?
The InChIKey is GZUNGQUWVQPNIK-KWDWMKRPSA-N. The full InChI is InChI=1S/C28H29ClFN3O3.C21H28ClFN2O3.C14H23NO4.C7H7ClFN.ClH/c1-17(34)21-15-32(24-12-5-3-9-20(21)24)16-26(35)33-23-11-4-2-7-18(23)13-25(33)28(36)31-14-19-8-6-10-22(29)27(19)30;1-21(2,3)28-20(27)25-16-10-5-4-7-13(16)11-17(25)19(26)24-12-14-8-6-9-15(22)18(14)23;1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17;8-6-3-1-2-5(4-10)7(6)9;/h3,5-6,8-10,12,15,18,23,25H,2,4,7,11,13-14,16H2,1H3,(H,31,36);6,8-9,13,16-17H,4-5,7,10-12H2,1-3H3,(H,24,26);9-11H,4-8H2,1-3H3,(H,16,17);1-3H,4,10H2;1H/t18-,23-,25-;13-,16-,17-;9-,10-,11-;;/m000../s1.
What are the key properties of (2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;tert-butyl (2S,3aS,7aS)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(3-chloro-2-fluorophenyl)methanamine;hydrochloride?
(2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;tert-butyl (2S,3aS,7aS)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(3-chloro-2-fluorophenyl)methanamine;hydrochloride has a molecular weight of 1386.32 g/mol, XLogP of 14.77, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;tert-butyl (2S,3aS,7aS)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(3-chloro-2-fluorophenyl)methanamine;hydrochloride is sourced from PubChem (CID 157192938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).