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

C35H32N4O3 — CID 155519387

IUPAC2-[4-[[2-butyl-4-methyl-6-(phenylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCCc1nc2c(C)cc(C(=O)Nc3ccccc3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
InChIInChI=1S/C35H32N4O3/c1-3-4-17-32-37-33-23(2)20-25(34(40)36-26-12-6-5-7-13-26)21-31(33)39(32)22-24-11-10-16-29-27(24)18-19-38(29)30-15-9-8-14-28(30)35(41)42/h5-16,18-21H,3-4,17,22H2,1-2H3,(H,36,40)(H,41,42)
InChIKeyBFJBQDUYZNPMGQ-UHFFFAOYSA-N
MW556.67 g/mol
LogP7.63
Rot. Bonds9

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

2-[4-[[2-butyl-4-methyl-6-(phenylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 155519387) has the molecular formula C35H32N4O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is 2-[4-[[2-butyl-4-methyl-6-(phenylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-4-methyl-6-(phenylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
PubChem CID155519387
Molecular FormulaC35H32N4O3
Molecular Weight556.67 g/mol
Exact Mass556.25
IUPAC Name2-[4-[[2-butyl-4-methyl-6-(phenylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCCc1nc2c(C)cc(C(=O)Nc3ccccc3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
InChIInChI=1S/C35H32N4O3/c1-3-4-17-32-37-33-23(2)20-25(34(40)36-26-12-6-5-7-13-26)21-31(33)39(32)22-24-11-10-16-29-27(24)18-19-38(29)30-15-9-8-14-28(30)35(41)42/h5-16,18-21H,3-4,17,22H2,1-2H3,(H,36,40)(H,41,42)
InChIKeyBFJBQDUYZNPMGQ-UHFFFAOYSA-N
XLogP7.63
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 ≤ 57.63
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-(phenylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-4-methyl-6-(phenylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 155519387) is 2-[4-[[2-butyl-4-methyl-6-(phenylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-4-methyl-6-(phenylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-4-methyl-6-(phenylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCCCc1nc2c(C)cc(C(=O)Nc3ccccc3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[[2-butyl-4-methyl-6-(phenylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The InChIKey is BFJBQDUYZNPMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O3/c1-3-4-17-32-37-33-23(2)20-25(34(40)36-26-12-6-5-7-13-26)21-31(33)39(32)22-24-11-10-16-29-27(24)18-19-38(29)30-15-9-8-14-28(30)35(41)42/h5-16,18-21H,3-4,17,22H2,1-2H3,(H,36,40)(H,41,42).
What are the key properties of 2-[4-[[2-butyl-4-methyl-6-(phenylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
2-[4-[[2-butyl-4-methyl-6-(phenylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid has a molecular weight of 556.67 g/mol, XLogP of 7.63, 9 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-(phenylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 155519387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).