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

• ChemBase ID: 675430
• Molecular Formular: C23H19ClFN3
• Molecular Mass: 391.8684632
• Monoisotopic Mass: 391.12515352
• SMILES: c12C(N(Cc3cnccc3)CCc1c1c([nH]2)cccc1)c1c(F)cccc1Cl
• Canonical SMILES: Fc1cccc(c1C1N(CCc2c1[nH]c1c2cccc1)Cc1cccnc1)Cl
• InChI: InChI=1S/C23H19ClFN3/c24-18-7-3-8-19(25)21(18)23-22-17(16-6-1-2-9-20(16)27-22)10-12-28(23)14-15-5-4-11-26-13-15/h1-9,11,13,23,27H,10,12,14H2
• InChIKey: ICJGTKNTFFFRET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.268185
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.934697
• LogD (pH = 7.4): 5.010032
• Log P: 5.0110817
• Molar Refractivity: 110.634 cm^3
• Polarizability: 43.42115 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: -5.27
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3