N-{3-oxo-3-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propyl}methanesulfonamide

• ChemBase ID: 410555
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)C)C(=O)CCNS(=O)(=O)C
• Canonical SMILES: O=C(N1CCc2c(C1C(C)C)[nH]c1c2cccc1)CCNS(=O)(=O)C
• InChI: InChI=1S/C18H25N3O3S/c1-12(2)18-17-14(13-6-4-5-7-15(13)20-17)9-11-21(18)16(22)8-10-19-25(3,23)24/h4-7,12,18-20H,8-11H2,1-3H3
• InChIKey: YGEDBVGLFJPUCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-oxo-3-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propyl}methanesulfonamide
• IUPAC Traditional name: N-(3-{1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-3-oxopropyl)methanesulfonamide
• Synonyms: N-[3-(1-isopropyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)-3-oxopropyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.217808
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1310263
• LogD (pH = 7.4): 1.1309686
• Log P: 1.1310271
• Molar Refractivity: 97.6638 cm^3
• Polarizability: 39.726707 Å^3
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.1
• LOG S: -3.65
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 4