1-[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]but-2-yn-1-one

• ChemBase ID: 437412
• Molecular Formular: C21H16ClFN2O
• Molecular Mass: 366.8159432
• Monoisotopic Mass: 366.09351904
• SMILES: c12C(N(C(=O)C#CC)CCc1c1c([nH]2)cccc1)c1c(F)cccc1Cl
• Canonical SMILES: CC#CC(=O)N1CCc2c(C1c1c(F)cccc1Cl)[nH]c1c2cccc1
• InChI: InChI=1S/C21H16ClFN2O/c1-2-6-18(26)25-12-11-14-13-7-3-4-10-17(13)24-20(14)21(25)19-15(22)8-5-9-16(19)23/h3-5,7-10,21,24H,11-12H2,1H3
• InChIKey: IIXNVMUWNVRSRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]but-2-yn-1-one
• IUPAC Traditional name: 1-[1-(2-chloro-6-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]but-2-yn-1-one
• Synonyms: 2-(2-butynoyl)-1-(2-chloro-6-fluorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.175934
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.972921
• LogD (pH = 7.4): 4.972921
• Log P: 4.972921
• Molar Refractivity: 101.0906 cm^3
• Polarizability: 38.905956 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.6
• LOG S: -6.31
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2