2-(2-chloroethyl)-5-iodo-1-(1-pyridin-4-ylethyl)benzimidazole

C16H15ClIN3 — CID 66080837

IUPAC2-(2-chloroethyl)-5-iodo-1-(1-pyridin-4-ylethyl)benzimidazole
SMILESCC(c1ccncc1)n1c(CCCl)nc2cc(I)ccc21
InChIInChI=1S/C16H15ClIN3/c1-11(12-5-8-19-9-6-12)21-15-3-2-13(18)10-14(15)20-16(21)4-7-17/h2-3,5-6,8-11H,4,7H2,1H3
InChIKeyFRWIDMYCJHPRMI-UHFFFAOYSA-N
MW411.67 g/mol
LogP4.43
Rot. Bonds4

About 2-(2-chloroethyl)-5-iodo-1-(1-pyridin-4-ylethyl)benzimidazole

2-(2-chloroethyl)-5-iodo-1-(1-pyridin-4-ylethyl)benzimidazole (PubChem CID 66080837) has the molecular formula C16H15ClIN3 and a molecular weight of 411.67 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-iodo-1-(1-pyridin-4-ylethyl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-iodo-1-(1-pyridin-4-ylethyl)benzimidazole
PubChem CID66080837
Molecular FormulaC16H15ClIN3
Molecular Weight411.67 g/mol
Exact Mass411.00
IUPAC Name2-(2-chloroethyl)-5-iodo-1-(1-pyridin-4-ylethyl)benzimidazole
SMILESCC(c1ccncc1)n1c(CCCl)nc2cc(I)ccc21
InChIInChI=1S/C16H15ClIN3/c1-11(12-5-8-19-9-6-12)21-15-3-2-13(18)10-14(15)20-16(21)4-7-17/h2-3,5-6,8-11H,4,7H2,1H3
InChIKeyFRWIDMYCJHPRMI-UHFFFAOYSA-N
XLogP4.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.67
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-chloroethyl)-5-iodo-1-(1-pyridin-4-ylethyl)benzimidazole 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 2-(2-chloroethyl)-5-iodo-1-(1-pyridin-4-ylethyl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-5-iodo-1-(1-pyridin-4-ylethyl)benzimidazole (CID 66080837) is 2-(2-chloroethyl)-5-iodo-1-(1-pyridin-4-ylethyl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-iodo-1-(1-pyridin-4-ylethyl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-5-iodo-1-(1-pyridin-4-ylethyl)benzimidazole is CC(c1ccncc1)n1c(CCCl)nc2cc(I)ccc21.
What is the InChIKey of 2-(2-chloroethyl)-5-iodo-1-(1-pyridin-4-ylethyl)benzimidazole?
The InChIKey is FRWIDMYCJHPRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClIN3/c1-11(12-5-8-19-9-6-12)21-15-3-2-13(18)10-14(15)20-16(21)4-7-17/h2-3,5-6,8-11H,4,7H2,1H3.
What are the key properties of 2-(2-chloroethyl)-5-iodo-1-(1-pyridin-4-ylethyl)benzimidazole?
2-(2-chloroethyl)-5-iodo-1-(1-pyridin-4-ylethyl)benzimidazole has a molecular weight of 411.67 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-iodo-1-(1-pyridin-4-ylethyl)benzimidazole is sourced from PubChem (CID 66080837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).