1-cyclohexyl-2-(1H-pyrrol-2-yl)benzimidazole-5-carboxylic acid

C18H19N3O2 — CID 513911

IUPAC1-cyclohexyl-2-(1H-pyrrol-2-yl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc[nH]1)n2C1CCCCC1
InChIInChI=1S/C18H19N3O2/c22-18(23)12-8-9-16-15(11-12)20-17(14-7-4-10-19-14)21(16)13-5-2-1-3-6-13/h4,7-11,13,19H,1-3,5-6H2,(H,22,23)
InChIKeyDBWRASORCAABEO-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.23
Rot. Bonds3

About 1-cyclohexyl-2-(1H-pyrrol-2-yl)benzimidazole-5-carboxylic acid

1-cyclohexyl-2-(1H-pyrrol-2-yl)benzimidazole-5-carboxylic acid (PubChem CID 513911) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-cyclohexyl-2-(1H-pyrrol-2-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-(1H-pyrrol-2-yl)benzimidazole-5-carboxylic acid
PubChem CID513911
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name1-cyclohexyl-2-(1H-pyrrol-2-yl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc[nH]1)n2C1CCCCC1
InChIInChI=1S/C18H19N3O2/c22-18(23)12-8-9-16-15(11-12)20-17(14-7-4-10-19-14)21(16)13-5-2-1-3-6-13/h4,7-11,13,19H,1-3,5-6H2,(H,22,23)
InChIKeyDBWRASORCAABEO-UHFFFAOYSA-N
XLogP4.23
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(1H-pyrrol-2-yl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-(1H-pyrrol-2-yl)benzimidazole-5-carboxylic acid (CID 513911) is 1-cyclohexyl-2-(1H-pyrrol-2-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-(1H-pyrrol-2-yl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-(1H-pyrrol-2-yl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc[nH]1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-(1H-pyrrol-2-yl)benzimidazole-5-carboxylic acid?
The InChIKey is DBWRASORCAABEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c22-18(23)12-8-9-16-15(11-12)20-17(14-7-4-10-19-14)21(16)13-5-2-1-3-6-13/h4,7-11,13,19H,1-3,5-6H2,(H,22,23).
What are the key properties of 1-cyclohexyl-2-(1H-pyrrol-2-yl)benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-(1H-pyrrol-2-yl)benzimidazole-5-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(1H-pyrrol-2-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 513911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).