1-pentan-3-yl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid

C18H19N3O2 — CID 513898

IUPAC1-pentan-3-yl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid
SMILESCCC(CC)n1c(-c2ccccn2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C18H19N3O2/c1-3-13(4-2)21-16-9-8-12(18(22)23)11-15(16)20-17(21)14-7-5-6-10-19-14/h5-11,13H,3-4H2,1-2H3,(H,22,23)
InChIKeyWSGJQQFNIJXHJR-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.16
Rot. Bonds5

About 1-pentan-3-yl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid

1-pentan-3-yl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid (PubChem CID 513898) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-pentan-3-yl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-pentan-3-yl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid
PubChem CID513898
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name1-pentan-3-yl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid
SMILESCCC(CC)n1c(-c2ccccn2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C18H19N3O2/c1-3-13(4-2)21-16-9-8-12(18(22)23)11-15(16)20-17(21)14-7-5-6-10-19-14/h5-11,13H,3-4H2,1-2H3,(H,22,23)
InChIKeyWSGJQQFNIJXHJR-UHFFFAOYSA-N
XLogP4.16
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-pentan-3-yl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-pentan-3-yl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid (CID 513898) is 1-pentan-3-yl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-pentan-3-yl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-pentan-3-yl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid is CCC(CC)n1c(-c2ccccn2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-pentan-3-yl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid?
The InChIKey is WSGJQQFNIJXHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-3-13(4-2)21-16-9-8-12(18(22)23)11-15(16)20-17(21)14-7-5-6-10-19-14/h5-11,13H,3-4H2,1-2H3,(H,22,23).
What are the key properties of 1-pentan-3-yl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid?
1-pentan-3-yl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-3-yl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 513898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).