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

C₃₅H₃₂N₄O₃ — CID 155519387

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

2-[4-[[2-butyl-4-methyl-6-(phenylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 155519387) has the molecular formula C₃₅H₃₂N₄O₃ and a molecular weight of 556.67 g/mol. Its IUPAC name is 2-[4-[[2-butyl-4-methyl-6-(phenylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-butyl-4-methyl-6-(phenylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
• PubChem CID: 155519387
• Molecular Formula: C₃₅H₃₂N₄O₃
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.25
• IUPAC Name: 2-[4-[[2-butyl-4-methyl-6-(phenylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
• SMILES: CCCCc1nc2c(C)cc(C(=O)Nc3ccccc3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
• InChI: InChI=1S/C35H32N4O3/c1-3-4-17-32-37-33-23(2)20-25(34(40)36-26-12-6-5-7-13-26)21-31(33)39(32)22-24-11-10-16-29-27(24)18-19-38(29)30-15-9-8-14-28(30)35(41)42/h5-16,18-21H,3-4,17,22H2,1-2H3,(H,36,40)(H,41,42)
• InChIKey: BFJBQDUYZNPMGQ-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 89.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[2-butyl-4-methyl-6-(phenylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 155519387) is 2-[4-[[2-butyl-4-methyl-6-(phenylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

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

The canonical SMILES for 2-[4-[[2-butyl-4-methyl-6-(phenylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCCCc1nc2c(C)cc(C(=O)Nc3ccccc3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O.

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

The InChIKey is BFJBQDUYZNPMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O3/c1-3-4-17-32-37-33-23(2)20-25(34(40)36-26-12-6-5-7-13-26)21-31(33)39(32)22-24-11-10-16-29-27(24)18-19-38(29)30-15-9-8-14-28(30)35(41)42/h5-16,18-21H,3-4,17,22H2,1-2H3,(H,36,40)(H,41,42).

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

2-[4-[[2-butyl-4-methyl-6-(phenylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid has a molecular weight of 556.67 g/mol, XLogP of 7.63, 9 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-(phenylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 155519387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155519387 — identifiers, structure, computed properties (public domain)

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