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

C35H32N4O3 — CID 155554805

IUPAC2-[5-[[6-(benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)NCc3ccccc3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C35H32N4O3/c1-3-9-32-37-33-23(2)18-27(34(40)36-21-24-10-5-4-6-11-24)20-31(33)39(32)22-25-14-15-29-26(19-25)16-17-38(29)30-13-8-7-12-28(30)35(41)42/h4-8,10-20H,3,9,21-22H2,1-2H3,(H,36,40)(H,41,42)
InChIKeyFGTGNUJVHJMZPM-UHFFFAOYSA-N
MW556.67 g/mol
LogP6.92
Rot. Bonds9

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

2-[5-[[6-(benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 155554805) has the molecular formula C35H32N4O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is 2-[5-[[6-(benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[6-(benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
PubChem CID155554805
Molecular FormulaC35H32N4O3
Molecular Weight556.67 g/mol
Exact Mass556.25
IUPAC Name2-[5-[[6-(benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)NCc3ccccc3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C35H32N4O3/c1-3-9-32-37-33-23(2)18-27(34(40)36-21-24-10-5-4-6-11-24)20-31(33)39(32)22-25-14-15-29-26(19-25)16-17-38(29)30-13-8-7-12-28(30)35(41)42/h4-8,10-20H,3,9,21-22H2,1-2H3,(H,36,40)(H,41,42)
InChIKeyFGTGNUJVHJMZPM-UHFFFAOYSA-N
XLogP6.92
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[5-[[6-(benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-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)-4-methyl-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[[6-(benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 155554805) is 2-[5-[[6-(benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[6-(benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[[6-(benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCCc1nc2c(C)cc(C(=O)NCc3ccccc3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[5-[[6-(benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The InChIKey is FGTGNUJVHJMZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O3/c1-3-9-32-37-33-23(2)18-27(34(40)36-21-24-10-5-4-6-11-24)20-31(33)39(32)22-25-14-15-29-26(19-25)16-17-38(29)30-13-8-7-12-28(30)35(41)42/h4-8,10-20H,3,9,21-22H2,1-2H3,(H,36,40)(H,41,42).
What are the key properties of 2-[5-[[6-(benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
2-[5-[[6-(benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid has a molecular weight of 556.67 g/mol, XLogP of 6.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[6-(benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 155554805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).