4-(1-methyl-1H-indole-4-carbonyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 583185
• Molecular Formular: C14H16N2O3S
• Molecular Mass: 292.35344
• Monoisotopic Mass: 292.08816338
• SMILES: S1(=O)(=O)CCN(C(=O)c2c3ccn(c3ccc2)C)CC1
• Canonical SMILES: O=C(c1cccc2c1ccn2C)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C14H16N2O3S/c1-15-6-5-11-12(3-2-4-13(11)15)14(17)16-7-9-20(18,19)10-8-16/h2-6H,7-10H2,1H3
• InChIKey: DLQSZVCYAQYKEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-indole-4-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-(1-methylindole-4-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]-1-methyl-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.25403303
• LogD (pH = 7.4): 0.25403312
• Log P: 0.25403312
• Molar Refractivity: 76.5148 cm^3
• Polarizability: 30.941774 Å^3
• Polar Surface Area: 59.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.62
• LOG S: -2.11
• Polar Surface Area: 59.38 Å^2
• Rotatable Bonds: 1