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

C36H34N4O3 — CID 155551201

IUPAC2-[5-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCCc1nc2c(C)cc(C(=O)NCc3ccccc3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C36H34N4O3/c1-3-4-14-33-38-34-24(2)19-28(35(41)37-22-25-10-6-5-7-11-25)21-32(34)40(33)23-26-15-16-30-27(20-26)17-18-39(30)31-13-9-8-12-29(31)36(42)43/h5-13,15-21H,3-4,14,22-23H2,1-2H3,(H,37,41)(H,42,43)
InChIKeyZRUHSNXLGMVYHX-UHFFFAOYSA-N
MW570.69 g/mol
LogP7.31
Rot. Bonds10

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

2-[5-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 155551201) has the molecular formula C36H34N4O3 and a molecular weight of 570.69 g/mol. Its IUPAC name is 2-[5-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
PubChem CID155551201
Molecular FormulaC36H34N4O3
Molecular Weight570.69 g/mol
Exact Mass570.26
IUPAC Name2-[5-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCCc1nc2c(C)cc(C(=O)NCc3ccccc3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C36H34N4O3/c1-3-4-14-33-38-34-24(2)19-28(35(41)37-22-25-10-6-5-7-11-25)21-32(34)40(33)23-26-15-16-30-27(20-26)17-18-39(30)31-13-9-8-12-29(31)36(42)43/h5-13,15-21H,3-4,14,22-23H2,1-2H3,(H,37,41)(H,42,43)
InChIKeyZRUHSNXLGMVYHX-UHFFFAOYSA-N
XLogP7.31
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[5-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-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-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 155551201) is 2-[5-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCCCc1nc2c(C)cc(C(=O)NCc3ccccc3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[5-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The InChIKey is ZRUHSNXLGMVYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O3/c1-3-4-14-33-38-34-24(2)19-28(35(41)37-22-25-10-6-5-7-11-25)21-32(34)40(33)23-26-15-16-30-27(20-26)17-18-39(30)31-13-9-8-12-29(31)36(42)43/h5-13,15-21H,3-4,14,22-23H2,1-2H3,(H,37,41)(H,42,43).
What are the key properties of 2-[5-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
2-[5-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid has a molecular weight of 570.69 g/mol, XLogP of 7.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 155551201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).