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

C37H36N4O3 — CID 155515239

IUPAC2-[4-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCCc1nc2c(C)cc(C(=O)NCCc3ccccc3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
InChIInChI=1S/C37H36N4O3/c1-3-4-17-34-39-35-25(2)22-28(36(42)38-20-18-26-11-6-5-7-12-26)23-33(35)41(34)24-27-13-10-16-31-29(27)19-21-40(31)32-15-9-8-14-30(32)37(43)44/h5-16,19,21-23H,3-4,17-18,20,24H2,1-2H3,(H,38,42)(H,43,44)
InChIKeySQBVGCRIWZPJOB-UHFFFAOYSA-N
MW584.72 g/mol
LogP7.35
Rot. Bonds11

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

2-[4-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 155515239) has the molecular formula C37H36N4O3 and a molecular weight of 584.72 g/mol. Its IUPAC name is 2-[4-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
PubChem CID155515239
Molecular FormulaC37H36N4O3
Molecular Weight584.72 g/mol
Exact Mass584.28
IUPAC Name2-[4-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCCc1nc2c(C)cc(C(=O)NCCc3ccccc3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
InChIInChI=1S/C37H36N4O3/c1-3-4-17-34-39-35-25(2)22-28(36(42)38-20-18-26-11-6-5-7-12-26)23-33(35)41(34)24-27-13-10-16-31-29(27)19-21-40(31)32-15-9-8-14-30(32)37(43)44/h5-16,19,21-23H,3-4,17-18,20,24H2,1-2H3,(H,38,42)(H,43,44)
InChIKeySQBVGCRIWZPJOB-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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 155515239) is 2-[4-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCCCc1nc2c(C)cc(C(=O)NCCc3ccccc3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The InChIKey is SQBVGCRIWZPJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O3/c1-3-4-17-34-39-35-25(2)22-28(36(42)38-20-18-26-11-6-5-7-12-26)23-33(35)41(34)24-27-13-10-16-31-29(27)19-21-40(31)32-15-9-8-14-30(32)37(43)44/h5-16,19,21-23H,3-4,17-18,20,24H2,1-2H3,(H,38,42)(H,43,44).
What are the key properties of 2-[4-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
2-[4-[[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-[4-[[2-butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 155515239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).