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

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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).