1-(4-{1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-4-oxobutyl)pyrrolidin-2-one

• ChemBase ID: 376716
• Molecular Formular: C26H29N3O2S
• Molecular Mass: 447.59236
• Monoisotopic Mass: 447.19804818
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(SC)cc1)C(=O)CCCN1C(=O)CCC1
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C26H29N3O2S/c1-32-19-12-10-18(11-13-19)26-25-21(20-6-2-3-7-22(20)27-25)14-17-29(26)24(31)9-5-16-28-15-4-8-23(28)30/h2-3,6-7,10-13,26-27H,4-5,8-9,14-17H2,1H3
• InChIKey: INSFDNWOTRHRQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-4-oxobutyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-{1-[4-(methylsulfanyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-4-oxobutyl)pyrrolidin-2-one
• Synonyms: 1-(4-{1-[4-(methylthio)phenyl]-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl}-4-oxobutyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180314
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4837155
• LogD (pH = 7.4): 3.4837155
• Log P: 3.4837155
• Molar Refractivity: 130.2371 cm^3
• Polarizability: 51.23325 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.15
• LOG S: -5.39
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5