2-{[1-(2-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine

• ChemBase ID: 727751
• Molecular Formular: C23H20ClN3
• Molecular Mass: 373.878
• Monoisotopic Mass: 373.13457534
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(Cl)cccc1)Cc1ncccc1
• Canonical SMILES: Clc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1ccccn1
• InChI: InChI=1S/C23H20ClN3/c24-20-10-3-1-9-19(20)23-22-18(17-8-2-4-11-21(17)26-22)12-14-27(23)15-16-7-5-6-13-25-16/h1-11,13,23,26H,12,14-15H2
• InChIKey: YXWCEMHVEJUBGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine
• IUPAC Traditional name: 2-{[1-(2-chlorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine
• Synonyms: 1-(2-chlorophenyl)-2-(2-pyridinylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.27042
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.862128
• LogD (pH = 7.4): 4.948628
• Log P: 4.9498515
• Molar Refractivity: 109.8954 cm^3
• Polarizability: 43.82374 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.79
• LOG S: -5.37
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3