ethyl 2-[2-(6-chloro-3-pyridinyl)benzimidazol-1-yl]acetate

C16H14ClN3O2 — CID 1488402

IUPACethyl 2-[2-(6-chloro-3-pyridinyl)benzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(-c2ccc(Cl)nc2)nc2ccccc21
InChIInChI=1S/C16H14ClN3O2/c1-2-22-15(21)10-20-13-6-4-3-5-12(13)19-16(20)11-7-8-14(17)18-9-11/h3-9H,2,10H2,1H3
InChIKeySIMRETPLRUVAGE-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.31
Rot. Bonds4

About ethyl 2-[2-(6-chloro-3-pyridinyl)benzimidazol-1-yl]acetate

ethyl 2-[2-(6-chloro-3-pyridinyl)benzimidazol-1-yl]acetate (PubChem CID 1488402) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is ethyl 2-[2-(6-chloro-3-pyridinyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(6-chloro-3-pyridinyl)benzimidazol-1-yl]acetate
PubChem CID1488402
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Nameethyl 2-[2-(6-chloro-3-pyridinyl)benzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(-c2ccc(Cl)nc2)nc2ccccc21
InChIInChI=1S/C16H14ClN3O2/c1-2-22-15(21)10-20-13-6-4-3-5-12(13)19-16(20)11-7-8-14(17)18-9-11/h3-9H,2,10H2,1H3
InChIKeySIMRETPLRUVAGE-UHFFFAOYSA-N
XLogP3.31
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 2-[2-(6-chloro-3-pyridinyl)benzimidazol-1-yl]acetate 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 ethyl 2-[2-(6-chloro-3-pyridinyl)benzimidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-(6-chloro-3-pyridinyl)benzimidazol-1-yl]acetate (CID 1488402) is ethyl 2-[2-(6-chloro-3-pyridinyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(6-chloro-3-pyridinyl)benzimidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-(6-chloro-3-pyridinyl)benzimidazol-1-yl]acetate is CCOC(=O)Cn1c(-c2ccc(Cl)nc2)nc2ccccc21.
What is the InChIKey of ethyl 2-[2-(6-chloro-3-pyridinyl)benzimidazol-1-yl]acetate?
The InChIKey is SIMRETPLRUVAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c1-2-22-15(21)10-20-13-6-4-3-5-12(13)19-16(20)11-7-8-14(17)18-9-11/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 2-[2-(6-chloro-3-pyridinyl)benzimidazol-1-yl]acetate?
ethyl 2-[2-(6-chloro-3-pyridinyl)benzimidazol-1-yl]acetate has a molecular weight of 315.76 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(6-chloro-3-pyridinyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 1488402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).