2-{[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine

• ChemBase ID: 552889
• Molecular Formular: C23H19ClFN3
• Molecular Mass: 391.8684632
• Monoisotopic Mass: 391.12515352
• SMILES: c12C(N(CCc1c1c([nH]2)cccc1)Cc1ncccc1)c1c(F)cccc1Cl
• Canonical SMILES: Fc1cccc(c1C1N(CCc2c1[nH]c1c2cccc1)Cc1ccccn1)Cl
• InChI: InChI=1S/C23H19ClFN3/c24-18-8-5-9-19(25)21(18)23-22-17(16-7-1-2-10-20(16)27-22)11-13-28(23)14-15-6-3-4-12-26-15/h1-10,12,23,27H,11,13-14H2
• InChIKey: GNERTJQLEMNRSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine
• IUPAC Traditional name: 2-{[1-(2-chloro-6-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine
• Synonyms: 1-(2-chloro-6-fluorophenyl)-2-(2-pyridinylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.268154
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.061889
• LogD (pH = 7.4): 5.092153
• Log P: 5.0925536
• Molar Refractivity: 110.1118 cm^3
• Polarizability: 43.422005 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.94
• LOG S: -5.62
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3