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

• ChemBase ID: 383376
• Molecular Formular: C24H23N3O3S
• Molecular Mass: 433.52272
• Monoisotopic Mass: 433.14601261
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CN1C(=O)SCC1=O
• InChI: InChI=1S/C24H23N3O3S/c1-2-15-7-9-16(10-8-15)23-22-18(17-5-3-4-6-19(17)25-22)11-12-26(23)20(28)13-27-21(29)14-31-24(27)30/h3-10,23,25H,2,11-14H2,1H3
• InChIKey: AUMGRBRWSZFRJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.119912
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5896597
• LogD (pH = 7.4): 3.5896597
• Log P: 3.5896597
• Molar Refractivity: 120.9477 cm^3
• Polarizability: 47.59263 Å^3
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -6.0
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 3