1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);2,3-dimethyl-1-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)prop-2-ynyl]indole-5-carboxamide;N-[(1S)-1-(3-methoxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

C176H169N13O18S — CID 157136563

About 1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);2,3-dimethyl-1-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)prop-2-ynyl]indole-5-carboxamide;N-[(1S)-1-(3-methoxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);2,3-dimethyl-1-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)prop-2-ynyl]indole-5-carboxamide;N-[(1S)-1-(3-methoxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 157136563) has the molecular formula C176H169N13O18S and a molecular weight of 2786.43 g/mol. Its IUPAC name is 1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);2,3-dimethyl-1-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)prop-2-ynyl]indole-5-carboxamide;N-[(1S)-1-(3-methoxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);2,3-dimethyl-1-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)prop-2-ynyl]indole-5-carboxamide;N-[(1S)-1-(3-methoxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 157136563
• Molecular Formula: C176H169N13O18S
• Molecular Weight: 2786.43 g/mol
• Exact Mass: 2784.24
• IUPAC Name: 1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);2,3-dimethyl-1-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)prop-2-ynyl]indole-5-carboxamide;N-[(1S)-1-(3-methoxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
• SMILES: C#C[C@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2)cc1)c1cccc(C(C)C)c1.COc1cccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3)cc2)c1.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)NS(C)(=O)=O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(N)=O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1cc2cc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C=O.O=C=O
• InChI: InChI=1S/C37H39N3O4S.C36H37N3O2.C36H34N2O.C33H32N2O2.C32H27N3O5.2CO2/c1-23(2)29-10-9-11-30(20-29)25(4)38-36(41)31-18-19-35-34(21-31)24(3)26(5)40(35)22-27-14-16-28(17-15-27)32-12-7-8-13-33(32)37(42)39-45(6,43)44;1-22(2)28-9-8-10-29(19-28)24(4)38-36(41)30-17-18-34-33(20-30)23(3)25(5)39(34)21-26-13-15-27(16-14-26)31-11-6-7-12-32(31)35(37)40;1-6-34(31-14-10-13-30(21-31)24(2)3)37-36(39)32-19-20-35-33(22-32)25(4)26(5)38(35)23-27-15-17-29(18-16-27)28-11-8-7-9-12-28;1-22-24(3)35(21-25-13-15-27(16-14-25)26-9-6-5-7-10-26)32-18-17-29(20-31(22)32)33(36)34-23(2)28-11-8-12-30(19-28)37-4;1-20-17-26-18-25(31(36)33-21(2)23-11-14-27(15-12-23)35(39)40)13-16-30(26)34(20)19-22-7-9-24(10-8-22)28-5-3-4-6-29(28)32(37)38;2*2-1-3/h7-21,23,25H,22H2,1-6H3,(H,38,41)(H,39,42);6-20,22,24H,21H2,1-5H3,(H2,37,40)(H,38,41);1,7-22,24,34H,23H2,2-5H3,(H,37,39);5-20,23H,21H2,1-4H3,(H,34,36);3-18,21H,19H2,1-2H3,(H,33,36)(H,37,38);;/t25-;24-;34-;23-;21-;;/m00000../s1
• InChIKey: AJRPMVAANJXCAN-HVMVPLCVSA-N
• XLogP: 36.23
• TPSA: 434.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 39
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2786.43
LogP ≤ 5	36.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);2,3-dimethyl-1-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)prop-2-ynyl]indole-5-carboxamide;N-[(1S)-1-(3-methoxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);2,3-dimethyl-1-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)prop-2-ynyl]indole-5-carboxamide;N-[(1S)-1-(3-methoxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 157136563) is 1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);2,3-dimethyl-1-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)prop-2-ynyl]indole-5-carboxamide;N-[(1S)-1-(3-methoxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);2,3-dimethyl-1-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)prop-2-ynyl]indole-5-carboxamide;N-[(1S)-1-(3-methoxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);2,3-dimethyl-1-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)prop-2-ynyl]indole-5-carboxamide;N-[(1S)-1-(3-methoxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is C#C[C@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2)cc1)c1cccc(C(C)C)c1.COc1cccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3)cc2)c1.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)NS(C)(=O)=O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(N)=O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1cc2cc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C=O.O=C=O.

What is the InChIKey of 1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);2,3-dimethyl-1-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)prop-2-ynyl]indole-5-carboxamide;N-[(1S)-1-(3-methoxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is AJRPMVAANJXCAN-HVMVPLCVSA-N. The full InChI is InChI=1S/C37H39N3O4S.C36H37N3O2.C36H34N2O.C33H32N2O2.C32H27N3O5.2CO2/c1-23(2)29-10-9-11-30(20-29)25(4)38-36(41)31-18-19-35-34(21-31)24(3)26(5)40(35)22-27-14-16-28(17-15-27)32-12-7-8-13-33(32)37(42)39-45(6,43)44;1-22(2)28-9-8-10-29(19-28)24(4)38-36(41)30-17-18-34-33(20-30)23(3)25(5)39(34)21-26-13-15-27(16-14-26)31-11-6-7-12-32(31)35(37)40;1-6-34(31-14-10-13-30(21-31)24(2)3)37-36(39)32-19-20-35-33(22-32)25(4)26(5)38(35)23-27-15-17-29(18-16-27)28-11-8-7-9-12-28;1-22-24(3)35(21-25-13-15-27(16-14-25)26-9-6-5-7-10-26)32-18-17-29(20-31(22)32)33(36)34-23(2)28-11-8-12-30(19-28)37-4;1-20-17-26-18-25(31(36)33-21(2)23-11-14-27(15-12-23)35(39)40)13-16-30(26)34(20)19-22-7-9-24(10-8-22)28-5-3-4-6-29(28)32(37)38;2*2-1-3/h7-21,23,25H,22H2,1-6H3,(H,38,41)(H,39,42);6-20,22,24H,21H2,1-5H3,(H2,37,40)(H,38,41);1,7-22,24,34H,23H2,2-5H3,(H,37,39);5-20,23H,21H2,1-4H3,(H,34,36);3-18,21H,19H2,1-2H3,(H,33,36)(H,37,38);;/t25-;24-;34-;23-;21-;;/m00000../s1.

What are the key properties of 1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);2,3-dimethyl-1-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)prop-2-ynyl]indole-5-carboxamide;N-[(1S)-1-(3-methoxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);2,3-dimethyl-1-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)prop-2-ynyl]indole-5-carboxamide;N-[(1S)-1-(3-methoxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 2786.43 g/mol, XLogP of 36.23, 39 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);2,3-dimethyl-1-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)prop-2-ynyl]indole-5-carboxamide;N-[(1S)-1-(3-methoxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 157136563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).