2-[2-(4-amino-3-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C29H25BrN4O2 — CID 5275997

IUPAC2-[2-(4-amino-3-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESNc1ccc(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)cc1Br
InChIInChI=1S/C29H25BrN4O2/c30-22-15-18(6-10-23(22)31)25-11-7-17-14-19(8-12-24(17)32-25)28-33-26-16-20(29(35)36)9-13-27(26)34(28)21-4-2-1-3-5-21/h6-16,21H,1-5,31H2,(H,35,36)
InChIKeyFUKJFMSFTPUIIK-UHFFFAOYSA-N
MW541.45 g/mol
LogP7.47
Rot. Bonds4

About 2-[2-(4-amino-3-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[2-(4-amino-3-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 5275997) has the molecular formula C29H25BrN4O2 and a molecular weight of 541.45 g/mol. Its IUPAC name is 2-[2-(4-amino-3-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-amino-3-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID5275997
Molecular FormulaC29H25BrN4O2
Molecular Weight541.45 g/mol
Exact Mass540.12
IUPAC Name2-[2-(4-amino-3-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESNc1ccc(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)cc1Br
InChIInChI=1S/C29H25BrN4O2/c30-22-15-18(6-10-23(22)31)25-11-7-17-14-19(8-12-24(17)32-25)28-33-26-16-20(29(35)36)9-13-27(26)34(28)21-4-2-1-3-5-21/h6-16,21H,1-5,31H2,(H,35,36)
InChIKeyFUKJFMSFTPUIIK-UHFFFAOYSA-N
XLogP7.47
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.45
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-amino-3-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-(4-amino-3-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 5275997) is 2-[2-(4-amino-3-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(4-amino-3-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(4-amino-3-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is Nc1ccc(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)cc1Br.
What is the InChIKey of 2-[2-(4-amino-3-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is FUKJFMSFTPUIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrN4O2/c30-22-15-18(6-10-23(22)31)25-11-7-17-14-19(8-12-24(17)32-25)28-33-26-16-20(29(35)36)9-13-27(26)34(28)21-4-2-1-3-5-21/h6-16,21H,1-5,31H2,(H,35,36).
What are the key properties of 2-[2-(4-amino-3-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2-(4-amino-3-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 541.45 g/mol, XLogP of 7.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-amino-3-bromophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 5275997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).