3-{2-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione

• ChemBase ID: 379809
• Molecular Formular: C22H20N4O3S
• Molecular Mass: 420.4842
• Monoisotopic Mass: 420.12561152
• SMILES: c12C(N(C(=O)CN3C(=O)SCC3=O)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CN1C(=O)SCC1=O
• InChI: InChI=1S/C22H20N4O3S/c1-13-5-4-8-17(23-13)21-20-15(14-6-2-3-7-16(14)24-20)9-10-25(21)18(27)11-26-19(28)12-30-22(26)29/h2-8,21,24H,9-12H2,1H3
• InChIKey: FGKRIAVQVQJSCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[1-(6-methylpyridin-2-yl)-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-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione
• Synonyms: 3-{2-[1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7508619
• LogD (pH = 7.4): 1.778662
• Log P: 1.7790284
• Molar Refractivity: 113.293 cm^3
• Polarizability: 44.8551 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.086383

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.94
• LOG S: -5.71
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3