2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid

C37H35N5O2 — CID 127053315

About 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid

2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 127053315) has the molecular formula C37H35N5O2 and a molecular weight of 581.72 g/mol. Its IUPAC name is 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
• PubChem CID: 127053315
• Molecular Formula: C37H35N5O2
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.28
• IUPAC Name: 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
• SMILES: CCCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
• InChI: InChI=1S/C37H35N5O2/c1-4-5-6-15-34-39-35-24(2)20-27(36-38-29-12-8-10-14-32(29)40(36)3)22-33(35)42(34)23-25-16-17-30-26(21-25)18-19-41(30)31-13-9-7-11-28(31)37(43)44/h7-14,16-22H,4-6,15,23H2,1-3H3,(H,43,44)
• InChIKey: OBNKYPMXTNOACY-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 77.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?

The IUPAC name of 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 127053315) is 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

What is the SMILES notation for 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?

The canonical SMILES for 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1.

What is the InChIKey of 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?

The InChIKey is OBNKYPMXTNOACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N5O2/c1-4-5-6-15-34-39-35-24(2)20-27(36-38-29-12-8-10-14-32(29)40(36)3)22-33(35)42(34)23-25-16-17-30-26(21-25)18-19-41(30)31-13-9-7-11-28(31)37(43)44/h7-14,16-22H,4-6,15,23H2,1-3H3,(H,43,44).

What are the key properties of 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?

2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid has a molecular weight of 581.72 g/mol, XLogP of 8.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 127053315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).