1-[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]but-3-en-1-one

• ChemBase ID: 378852
• Molecular Formular: C21H19FN2O
• Molecular Mass: 334.3867632
• Monoisotopic Mass: 334.14814146
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)F)C(=O)CC=C
• Canonical SMILES: C=CCC(=O)N1CCc2c(C1c1ccc(cc1)F)[nH]c1c2cccc1
• InChI: InChI=1S/C21H19FN2O/c1-2-5-19(25)24-13-12-17-16-6-3-4-7-18(16)23-20(17)21(24)14-8-10-15(22)11-9-14/h2-4,6-11,21,23H,1,5,12-13H2
• InChIKey: JDQQEZNSNXRHFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]but-3-en-1-one
• IUPAC Traditional name: 1-[1-(4-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]but-3-en-1-one
• Synonyms: 2-(3-butenoyl)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180309
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9682472
• LogD (pH = 7.4): 3.9682472
• Log P: 3.9682472
• Molar Refractivity: 96.9167 cm^3
• Polarizability: 37.905407 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.11
• LOG S: -5.19
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 3