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

C35H32N4O3 — CID 155530608

IUPAC2-[5-[[2-ethyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCc1nc2c(C)cc(C(=O)NCCc3ccccc3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C35H32N4O3/c1-3-32-37-33-23(2)19-27(34(40)36-17-15-24-9-5-4-6-10-24)21-31(33)39(32)22-25-13-14-29-26(20-25)16-18-38(29)30-12-8-7-11-28(30)35(41)42/h4-14,16,18-21H,3,15,17,22H2,1-2H3,(H,36,40)(H,41,42)
InChIKeyGZVYBUSHSLFPCZ-UHFFFAOYSA-N
MW556.67 g/mol
LogP6.57
Rot. Bonds9

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

2-[5-[[2-ethyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 155530608) has the molecular formula C35H32N4O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is 2-[5-[[2-ethyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[2-ethyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
PubChem CID155530608
Molecular FormulaC35H32N4O3
Molecular Weight556.67 g/mol
Exact Mass556.25
IUPAC Name2-[5-[[2-ethyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCc1nc2c(C)cc(C(=O)NCCc3ccccc3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C35H32N4O3/c1-3-32-37-33-23(2)19-27(34(40)36-17-15-24-9-5-4-6-10-24)21-31(33)39(32)22-25-13-14-29-26(20-25)16-18-38(29)30-12-8-7-11-28(30)35(41)42/h4-14,16,18-21H,3,15,17,22H2,1-2H3,(H,36,40)(H,41,42)
InChIKeyGZVYBUSHSLFPCZ-UHFFFAOYSA-N
XLogP6.57
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 ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[5-[[2-ethyl-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

Related Compounds

Telmisartan
CID 65999
Dabigatran
CID 216210
US11028054, Example 111
CID 135313634
US11028054, Example 46
CID 146525317
Pomisartan
CID 3050407
3-(2-{[4-(1H-1,3-benzodiazol-1-yl)-2-fluorophenyl]carbamoyl}-2-(5-carbamimidoyl-1H-indol-3-yl)ethyl)benzoic acid
CID 10325481
2-[4-[[4-Methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 46927844
2-[5-[[4-Methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 127053315
2-[5-[(2-Ethyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
CID 127053346
3-[N-(2-carboxybenzoyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10026868
3-[N-(2-carboxybenzyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10048776
4'-[[2-n-Propyl-6-(1-methylbenzimidazol-2-yl)-benzimidazol-1-yl]methyl]biphenyl-2-carboxylic acid
CID 10051708

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-ethyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[[2-ethyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 155530608) is 2-[5-[[2-ethyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[2-ethyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[[2-ethyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCc1nc2c(C)cc(C(=O)NCCc3ccccc3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[5-[[2-ethyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The InChIKey is GZVYBUSHSLFPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O3/c1-3-32-37-33-23(2)19-27(34(40)36-17-15-24-9-5-4-6-10-24)21-31(33)39(32)22-25-13-14-29-26(20-25)16-18-38(29)30-12-8-7-11-28(30)35(41)42/h4-14,16,18-21H,3,15,17,22H2,1-2H3,(H,36,40)(H,41,42).
What are the key properties of 2-[5-[[2-ethyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
2-[5-[[2-ethyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid has a molecular weight of 556.67 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-ethyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 155530608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).