2-[5-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid

C37H36N4O3 — CID 155511757

IUPAC2-[5-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCCc1nc2c(C)cc(C(=O)NCCc3ccccc3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C37H36N4O3/c1-3-4-14-34-39-35-25(2)21-29(36(42)38-19-17-26-10-6-5-7-11-26)23-33(35)41(34)24-27-15-16-31-28(22-27)18-20-40(31)32-13-9-8-12-30(32)37(43)44/h5-13,15-16,18,20-23H,3-4,14,17,19,24H2,1-2H3,(H,38,42)(H,43,44)
InChIKeyOFESDCFMCZOJCK-UHFFFAOYSA-N
MW584.72 g/mol
LogP7.35
Rot. Bonds11

About 2-[5-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid

2-[5-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 155511757) has the molecular formula C37H36N4O3 and a molecular weight of 584.72 g/mol. Its IUPAC name is 2-[5-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
PubChem CID155511757
Molecular FormulaC37H36N4O3
Molecular Weight584.72 g/mol
Exact Mass584.28
IUPAC Name2-[5-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCCc1nc2c(C)cc(C(=O)NCCc3ccccc3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C37H36N4O3/c1-3-4-14-34-39-35-25(2)21-29(36(42)38-19-17-26-10-6-5-7-11-26)23-33(35)41(34)24-27-15-16-31-28(22-27)18-20-40(31)32-13-9-8-12-30(32)37(43)44/h5-13,15-16,18,20-23H,3-4,14,17,19,24H2,1-2H3,(H,38,42)(H,43,44)
InChIKeyOFESDCFMCZOJCK-UHFFFAOYSA-N
XLogP7.35
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[5-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 155511757) is 2-[5-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCCCc1nc2c(C)cc(C(=O)NCCc3ccccc3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[5-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The InChIKey is OFESDCFMCZOJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O3/c1-3-4-14-34-39-35-25(2)21-29(36(42)38-19-17-26-10-6-5-7-11-26)23-33(35)41(34)24-27-15-16-31-28(22-27)18-20-40(31)32-13-9-8-12-30(32)37(43)44/h5-13,15-16,18,20-23H,3-4,14,17,19,24H2,1-2H3,(H,38,42)(H,43,44).
What are the key properties of 2-[5-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
2-[5-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid has a molecular weight of 584.72 g/mol, XLogP of 7.35, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 155511757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).