3-(2-benzylbenzimidazol-1-yl)-2-oxopropanoic acid

C17H14N2O3 — CID 22464938

IUPAC3-(2-benzylbenzimidazol-1-yl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cn1c(Cc2ccccc2)nc2ccccc21
InChIInChI=1S/C17H14N2O3/c20-15(17(21)22)11-19-14-9-5-4-8-13(14)18-16(19)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,21,22)
InChIKeyWBQFNIVIEXNKPG-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.28
Rot. Bonds5

About 3-(2-benzylbenzimidazol-1-yl)-2-oxopropanoic acid

3-(2-benzylbenzimidazol-1-yl)-2-oxopropanoic acid (PubChem CID 22464938) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-(2-benzylbenzimidazol-1-yl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-benzylbenzimidazol-1-yl)-2-oxopropanoic acid
PubChem CID22464938
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name3-(2-benzylbenzimidazol-1-yl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cn1c(Cc2ccccc2)nc2ccccc21
InChIInChI=1S/C17H14N2O3/c20-15(17(21)22)11-19-14-9-5-4-8-13(14)18-16(19)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,21,22)
InChIKeyWBQFNIVIEXNKPG-UHFFFAOYSA-N
XLogP2.28
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-benzylbenzimidazol-1-yl)-2-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzylbenzimidazol-1-yl)-2-oxopropanoic acid?
The IUPAC name of 3-(2-benzylbenzimidazol-1-yl)-2-oxopropanoic acid (CID 22464938) is 3-(2-benzylbenzimidazol-1-yl)-2-oxopropanoic acid.
What is the SMILES notation for 3-(2-benzylbenzimidazol-1-yl)-2-oxopropanoic acid?
The canonical SMILES for 3-(2-benzylbenzimidazol-1-yl)-2-oxopropanoic acid is O=C(O)C(=O)Cn1c(Cc2ccccc2)nc2ccccc21.
What is the InChIKey of 3-(2-benzylbenzimidazol-1-yl)-2-oxopropanoic acid?
The InChIKey is WBQFNIVIEXNKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c20-15(17(21)22)11-19-14-9-5-4-8-13(14)18-16(19)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,21,22).
What are the key properties of 3-(2-benzylbenzimidazol-1-yl)-2-oxopropanoic acid?
3-(2-benzylbenzimidazol-1-yl)-2-oxopropanoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzylbenzimidazol-1-yl)-2-oxopropanoic acid is sourced from PubChem (CID 22464938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).