2-[2-(2-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C29H24BrN3O2 — CID 5275978

IUPAC2-[2-(2-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4Br)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C29H24BrN3O2/c30-23-9-5-4-8-22(23)25-14-10-18-16-19(11-13-24(18)31-25)28-32-26-17-20(29(34)35)12-15-27(26)33(28)21-6-2-1-3-7-21/h4-5,8-17,21H,1-3,6-7H2,(H,34,35)
InChIKeyRRPUCLCKNIFLMX-UHFFFAOYSA-N
MW526.43 g/mol
LogP7.88
Rot. Bonds4

About 2-[2-(2-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[2-(2-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 5275978) has the molecular formula C29H24BrN3O2 and a molecular weight of 526.43 g/mol. Its IUPAC name is 2-[2-(2-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID5275978
Molecular FormulaC29H24BrN3O2
Molecular Weight526.43 g/mol
Exact Mass525.11
IUPAC Name2-[2-(2-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4Br)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C29H24BrN3O2/c30-23-9-5-4-8-22(23)25-14-10-18-16-19(11-13-24(18)31-25)28-32-26-17-20(29(34)35)12-15-27(26)33(28)21-6-2-1-3-7-21/h4-5,8-17,21H,1-3,6-7H2,(H,34,35)
InChIKeyRRPUCLCKNIFLMX-UHFFFAOYSA-N
XLogP7.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.43
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-(2-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 5275978) is 2-[2-(2-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(2-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(2-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4Br)ccc3c1)n2C1CCCCC1.
What is the InChIKey of 2-[2-(2-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is RRPUCLCKNIFLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrN3O2/c30-23-9-5-4-8-22(23)25-14-10-18-16-19(11-13-24(18)31-25)28-32-26-17-20(29(34)35)12-15-27(26)33(28)21-6-2-1-3-7-21/h4-5,8-17,21H,1-3,6-7H2,(H,34,35).
What are the key properties of 2-[2-(2-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2-(2-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 526.43 g/mol, XLogP of 7.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 5275978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).