methyl 4-oxo-4-{1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}butanoate

• ChemBase ID: 601608
• Molecular Formular: C23H21F3N2O3
• Molecular Mass: 430.4196496
• Monoisotopic Mass: 430.1504272
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)C(=O)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)N1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1
• InChI: InChI=1S/C23H21F3N2O3/c1-31-20(30)10-9-19(29)28-12-11-17-16-7-2-3-8-18(16)27-21(17)22(28)14-5-4-6-15(13-14)23(24,25)26/h2-8,13,22,27H,9-12H2,1H3
• InChIKey: AWUZUCWFDSASGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-oxo-4-{1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}butanoate
• IUPAC Traditional name: methyl 4-oxo-4-{1-[3-(trifluoromethyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}butanoate
• Synonyms: methyl 4-oxo-4-{1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl}butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180309
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.833034
• LogD (pH = 7.4): 3.833034
• Log P: 3.833034
• Molar Refractivity: 109.0644 cm^3
• Polarizability: 42.071407 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.87
• LOG S: -6.67
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 4