2-[4-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid

C₃₈H₃₈N₄O₃ — CID 155525241

About 2-[4-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid

2-[4-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 155525241) has the molecular formula C₃₈H₃₈N₄O₃ and a molecular weight of 598.75 g/mol. Its IUPAC name is 2-[4-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
• PubChem CID: 155525241
• Molecular Formula: C₃₈H₃₈N₄O₃
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.29
• IUPAC Name: 2-[4-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
• SMILES: CCCCc1nc2c(C)cc(C(=O)NCCCc3ccccc3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
• InChI: InChI=1S/C38H38N4O3/c1-3-4-19-35-40-36-26(2)23-29(37(43)39-21-11-14-27-12-6-5-7-13-27)24-34(36)42(35)25-28-15-10-18-32-30(28)20-22-41(32)33-17-9-8-16-31(33)38(44)45/h5-10,12-13,15-18,20,22-24H,3-4,11,14,19,21,25H2,1-2H3,(H,39,43)(H,44,45)
• InChIKey: VOICYOLKHRQGBH-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 89.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?

The IUPAC name of 2-[4-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 155525241) is 2-[4-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

What is the SMILES notation for 2-[4-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?

The canonical SMILES for 2-[4-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCCCc1nc2c(C)cc(C(=O)NCCCc3ccccc3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O.

What is the InChIKey of 2-[4-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?

The InChIKey is VOICYOLKHRQGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4O3/c1-3-4-19-35-40-36-26(2)23-29(37(43)39-21-11-14-27-12-6-5-7-13-27)24-34(36)42(35)25-28-15-10-18-32-30(28)20-22-41(32)33-17-9-8-16-31(33)38(44)45/h5-10,12-13,15-18,20,22-24H,3-4,11,14,19,21,25H2,1-2H3,(H,39,43)(H,44,45).

What are the key properties of 2-[4-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?

2-[4-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid has a molecular weight of 598.75 g/mol, XLogP of 7.74, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 155525241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155525241 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.