2-[2-(2-bromophenyl)-4-methylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C30H26BrN3O2 — CID 5276090

IUPAC2-[2-(2-bromophenyl)-4-methylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCc1cc(-c2ccccc2Br)nc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc12
InChIInChI=1S/C30H26BrN3O2/c1-18-15-26(22-9-5-6-10-24(22)31)32-25-13-11-19(16-23(18)25)29-33-27-17-20(30(35)36)12-14-28(27)34(29)21-7-3-2-4-8-21/h5-6,9-17,21H,2-4,7-8H2,1H3,(H,35,36)
InChIKeyXEYQUIPUALFFPU-UHFFFAOYSA-N
MW540.46 g/mol
LogP8.19
Rot. Bonds4

About 2-[2-(2-bromophenyl)-4-methylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[2-(2-bromophenyl)-4-methylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 5276090) has the molecular formula C30H26BrN3O2 and a molecular weight of 540.46 g/mol. Its IUPAC name is 2-[2-(2-bromophenyl)-4-methylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-bromophenyl)-4-methylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID5276090
Molecular FormulaC30H26BrN3O2
Molecular Weight540.46 g/mol
Exact Mass539.12
IUPAC Name2-[2-(2-bromophenyl)-4-methylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCc1cc(-c2ccccc2Br)nc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc12
InChIInChI=1S/C30H26BrN3O2/c1-18-15-26(22-9-5-6-10-24(22)31)32-25-13-11-19(16-23(18)25)29-33-27-17-20(30(35)36)12-14-28(27)34(29)21-7-3-2-4-8-21/h5-6,9-17,21H,2-4,7-8H2,1H3,(H,35,36)
InChIKeyXEYQUIPUALFFPU-UHFFFAOYSA-N
XLogP8.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 58.19
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)-4-methylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-(2-bromophenyl)-4-methylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 5276090) is 2-[2-(2-bromophenyl)-4-methylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(2-bromophenyl)-4-methylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(2-bromophenyl)-4-methylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is Cc1cc(-c2ccccc2Br)nc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc12.
What is the InChIKey of 2-[2-(2-bromophenyl)-4-methylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is XEYQUIPUALFFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrN3O2/c1-18-15-26(22-9-5-6-10-24(22)31)32-25-13-11-19(16-23(18)25)29-33-27-17-20(30(35)36)12-14-28(27)34(29)21-7-3-2-4-8-21/h5-6,9-17,21H,2-4,7-8H2,1H3,(H,35,36).
What are the key properties of 2-[2-(2-bromophenyl)-4-methylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2-(2-bromophenyl)-4-methylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 540.46 g/mol, XLogP of 8.19, 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)-4-methylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).