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

• ChemBase ID: 818715
• Molecular Formular: C23H22ClFN4
• Molecular Mass: 408.8989832
• Monoisotopic Mass: 408.15170262
• SMILES: c12C(N(Cc3n(ccn3)CC)CCc1c1c([nH]2)cccc1)c1c(F)cccc1Cl
• Canonical SMILES: CCn1ccnc1CN1CCc2c(C1c1c(F)cccc1Cl)[nH]c1c2cccc1
• InChI: InChI=1S/C23H22ClFN4/c1-2-28-13-11-26-20(28)14-29-12-10-16-15-6-3-4-9-19(15)27-22(16)23(29)21-17(24)7-5-8-18(21)25/h3-9,11,13,23,27H,2,10,12,14H2,1H3
• InChIKey: QTXLYNFEIDAKRU-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}-1-ethyl-1H-imidazole
• IUPAC Traditional name: 2-{[1-(2-chloro-6-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-ethylimidazole
• Synonyms: 1-(2-chloro-6-fluorophenyl)-2-[(1-ethyl-1H-imidazol-2-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.268126
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2221727
• LogD (pH = 7.4): 4.7468166
• Log P: 4.7639346
• Molar Refractivity: 114.718 cm^3
• Polarizability: 44.730103 Å^3
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.81
• LOG S: -4.87
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 3