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

• ChemBase ID: 850458
• Molecular Formular: C23H20ClN3
• Molecular Mass: 373.878
• Monoisotopic Mass: 373.13457534
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(Cl)ccc1)Cc1cnccc1
• Canonical SMILES: Clc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccnc1
• InChI: InChI=1S/C23H20ClN3/c24-18-7-3-6-17(13-18)23-22-20(19-8-1-2-9-21(19)26-22)10-12-27(23)15-16-5-4-11-25-14-16/h1-9,11,13-14,23,26H,10,12,15H2
• InChIKey: OPALXEXRNZJLDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.271547
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.542475
• LogD (pH = 7.4): 4.862312
• Log P: 4.8683796
• Molar Refractivity: 110.4176 cm^3
• Polarizability: 43.817703 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: -5.29
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3