4-(3-chloropyridin-2-yl)-1H-indole

• ChemBase ID: 428599
• Molecular Formular: C13H9ClN2
• Molecular Mass: 228.67696
• Monoisotopic Mass: 228.04542598
• SMILES: c1(c2ncccc2Cl)c2c([nH]cc2)ccc1
• Canonical SMILES: Clc1cccnc1c1cccc2c1cc[nH]2
• InChI: InChI=1S/C13H9ClN2/c14-11-4-2-7-16-13(11)10-3-1-5-12-9(10)6-8-15-12/h1-8,15H
• InChIKey: XPDWPZRTCJQVTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloropyridin-2-yl)-1H-indole
• IUPAC Traditional name: 4-(3-chloropyridin-2-yl)-1H-indole
• Synonyms: 4-(3-chloropyridin-2-yl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.123716
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4906893
• LogD (pH = 7.4): 3.491446
• Log P: 3.4914558
• Molar Refractivity: 64.5566 cm^3
• Polarizability: 27.563501 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.28
• LOG S: -3.67
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1