1-[4-(aminomethyl)phenyl]ethanone;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid

C76H78N4O9 — CID 157191920

About 1-[4-(aminomethyl)phenyl]ethanone;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid

1-[4-(aminomethyl)phenyl]ethanone;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid (PubChem CID 157191920) has the molecular formula C76H78N4O9 and a molecular weight of 1191.48 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]ethanone;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-(aminomethyl)phenyl]ethanone;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid
• PubChem CID: 157191920
• Molecular Formula: C76H78N4O9
• Molecular Weight: 1191.48 g/mol
• Exact Mass: 1190.58
• IUPAC Name: 1-[4-(aminomethyl)phenyl]ethanone;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid
• SMILES: CC(=O)c1ccc(CN)cc1.CC(=O)c1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)cc1.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)O)cc12
• InChI: InChI=1S/C38H38N2O4.C29H29NO4.C9H11NO/c1-24-25(2)40(23-28-13-17-30(18-14-28)32-9-7-8-10-33(32)37(43)44-38(4,5)6)35-20-19-31(21-34(24)35)36(42)39-22-27-11-15-29(16-12-27)26(3)41;1-18-19(2)30(26-15-14-22(27(31)32)16-25(18)26)17-20-10-12-21(13-11-20)23-8-6-7-9-24(23)28(33)34-29(3,4)5;1-7(11)9-4-2-8(6-10)3-5-9/h7-21H,22-23H2,1-6H3,(H,39,42);6-16H,17H2,1-5H3,(H,31,32);2-5H,6,10H2,1H3
• InChIKey: APUJLEWYTRHCBJ-UHFFFAOYSA-N
• XLogP: 16.04
• TPSA: 189.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.48
LogP ≤ 5	16.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]ethanone;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid?

The IUPAC name of 1-[4-(aminomethyl)phenyl]ethanone;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid (CID 157191920) is 1-[4-(aminomethyl)phenyl]ethanone;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid.

What is the SMILES notation for 1-[4-(aminomethyl)phenyl]ethanone;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid?

The canonical SMILES for 1-[4-(aminomethyl)phenyl]ethanone;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid is CC(=O)c1ccc(CN)cc1.CC(=O)c1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)cc1.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)O)cc12.

What is the InChIKey of 1-[4-(aminomethyl)phenyl]ethanone;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid?

The InChIKey is APUJLEWYTRHCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O4.C29H29NO4.C9H11NO/c1-24-25(2)40(23-28-13-17-30(18-14-28)32-9-7-8-10-33(32)37(43)44-38(4,5)6)35-20-19-31(21-34(24)35)36(42)39-22-27-11-15-29(16-12-27)26(3)41;1-18-19(2)30(26-15-14-22(27(31)32)16-25(18)26)17-20-10-12-21(13-11-20)23-8-6-7-9-24(23)28(33)34-29(3,4)5;1-7(11)9-4-2-8(6-10)3-5-9/h7-21H,22-23H2,1-6H3,(H,39,42);6-16H,17H2,1-5H3,(H,31,32);2-5H,6,10H2,1H3.

What are the key properties of 1-[4-(aminomethyl)phenyl]ethanone;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid?

1-[4-(aminomethyl)phenyl]ethanone;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid has a molecular weight of 1191.48 g/mol, XLogP of 16.04, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(aminomethyl)phenyl]ethanone;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid is sourced from PubChem (CID 157191920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).