3-{2-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione

• ChemBase ID: 333352
• Molecular Formular: C22H18FN3O3S
• Molecular Mass: 423.4600232
• Monoisotopic Mass: 423.10529067
• SMILES: c12C(N(C(=O)CN3C(=O)SCC3=O)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: O=C1CSC(=O)N1CC(=O)N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1
• InChI: InChI=1S/C22H18FN3O3S/c23-16-7-3-1-6-15(16)21-20-14(13-5-2-4-8-17(13)24-20)9-10-25(21)18(27)11-26-19(28)12-30-22(26)29/h1-8,21,24H,9-12H2
• InChIKey: WWSZEFYHRGDJHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione
• Synonyms: 3-{2-[1-(2-fluorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.117726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7743716
• LogD (pH = 7.4): 2.7743714
• Log P: 2.7743716
• Molar Refractivity: 111.5219 cm^3
• Polarizability: 43.6536 Å^3
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.08
• LOG S: -5.66
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 3