methyl 5-{1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-5-oxopentanoate

• ChemBase ID: 763735
• Molecular Formular: C24H26N2O3S
• Molecular Mass: 422.53984
• Monoisotopic Mass: 422.1664137
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(SC)cc1)C(=O)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCC(=O)N1CCc2c(C1c1ccc(cc1)SC)[nH]c1c2cccc1
• InChI: InChI=1S/C24H26N2O3S/c1-29-22(28)9-5-8-21(27)26-15-14-19-18-6-3-4-7-20(18)25-23(19)24(26)16-10-12-17(30-2)13-11-16/h3-4,6-7,10-13,24-25H,5,8-9,14-15H2,1-2H3
• InChIKey: GEGMGOQXMBRFQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-5-oxopentanoate
• IUPAC Traditional name: methyl 5-{1-[4-(methylsulfanyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-5-oxopentanoate
• Synonyms: methyl 5-{1-[4-(methylthio)phenyl]-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl}-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180314
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0279713
• LogD (pH = 7.4): 4.0279713
• Log P: 4.0279713
• Molar Refractivity: 120.4506 cm^3
• Polarizability: 47.826466 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.77
• LOG S: -6.39
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 5