5-{[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinoxaline

• ChemBase ID: 825765
• Molecular Formular: C26H21FN4
• Molecular Mass: 408.4701432
• Monoisotopic Mass: 408.17502491
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(F)cccc1)Cc1c2nccnc2ccc1
• Canonical SMILES: Fc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1cccc2c1nccn2
• InChI: InChI=1S/C26H21FN4/c27-21-9-3-1-8-20(21)26-25-19(18-7-2-4-10-22(18)30-25)12-15-31(26)16-17-6-5-11-23-24(17)29-14-13-28-23/h1-11,13-14,26,30H,12,15-16H2
• InChIKey: ZAUWZHUSFZGZFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinoxaline
• IUPAC Traditional name: 5-{[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinoxaline
• Synonyms: 1-(2-fluorophenyl)-2-(5-quinoxalinylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.26934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2752004
• LogD (pH = 7.4): 4.930563
• Log P: 4.950542
• Molar Refractivity: 119.3785 cm^3
• Polarizability: 48.25331 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.86
• LOG S: -5.63
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3