2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate

C72H68N4O8 — CID 158289125

About 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate

2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate (PubChem CID 158289125) has the molecular formula C72H68N4O8 and a molecular weight of 1117.36 g/mol. Its IUPAC name is 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

• Compound Name: 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
• PubChem CID: 158289125
• Molecular Formula: C72H68N4O8
• Molecular Weight: 1117.36 g/mol
• Exact Mass: 1116.50
• IUPAC Name: 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
• SMILES: CC(=O)c1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1.CC(=O)c1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C38H38N2O4.C34H30N2O4/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;1-21-22(2)36(20-25-10-14-27(15-11-25)29-6-4-5-7-30(29)34(39)40)32-17-16-28(18-31(21)32)33(38)35-19-24-8-12-26(13-9-24)23(3)37/h7-21H,22-23H2,1-6H3,(H,39,42);4-18H,19-20H2,1-3H3,(H,35,38)(H,39,40)
• InChIKey: GLDIWVTWJGENEY-UHFFFAOYSA-N
• XLogP: 14.87
• TPSA: 165.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.36
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?

The IUPAC name of 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate (CID 158289125) is 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate.

What is the SMILES notation for 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?

The canonical SMILES for 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate is CC(=O)c1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1.CC(=O)c1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)cc1.

What is the InChIKey of 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?

The InChIKey is GLDIWVTWJGENEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O4.C34H30N2O4/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;1-21-22(2)36(20-25-10-14-27(15-11-25)29-6-4-5-7-30(29)34(39)40)32-17-16-28(18-31(21)32)33(38)35-19-24-8-12-26(13-9-24)23(3)37/h7-21H,22-23H2,1-6H3,(H,39,42);4-18H,19-20H2,1-3H3,(H,35,38)(H,39,40).

What are the key properties of 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?

2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate has a molecular weight of 1117.36 g/mol, XLogP of 14.87, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[(4-acetylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 158289125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).