1-[1-(4-fluoro-3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]but-2-yn-1-one

• ChemBase ID: 545750
• Molecular Formular: C22H19FN2O2
• Molecular Mass: 362.3968632
• Monoisotopic Mass: 362.14305608
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)F)OC)C(=O)C#CC
• Canonical SMILES: CC#CC(=O)N1CCc2c(C1c1ccc(c(c1)OC)F)[nH]c1c2cccc1
• InChI: InChI=1S/C22H19FN2O2/c1-3-6-20(26)25-12-11-16-15-7-4-5-8-18(15)24-21(16)22(25)14-9-10-17(23)19(13-14)27-2/h4-5,7-10,13,22,24H,11-12H2,1-2H3
• InChIKey: GTARDMCETJAIJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179489
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.211205
• LogD (pH = 7.4): 4.211205
• Log P: 4.211205
• Molar Refractivity: 102.749 cm^3
• Polarizability: 39.551826 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.74
• LOG S: -6.09
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2