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

• ChemBase ID: 613329
• Molecular Formular: C23H20FN3
• Molecular Mass: 357.4234032
• Monoisotopic Mass: 357.16412588
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(F)cccc1)Cc1ncccc1
• Canonical SMILES: Fc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1ccccn1
• InChI: InChI=1S/C23H20FN3/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: RYQPAGSTYUZCEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.26931
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3992577
• LogD (pH = 7.4): 4.487262
• Log P: 4.4885087
• Molar Refractivity: 105.307 cm^3
• Polarizability: 41.587578 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: 4.22
• LOG S: -5.09
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3