4-(2,3-dimethyl-1H-indole-7-carbonyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 396675
• Molecular Formular: C15H18N2O3S
• Molecular Mass: 306.38002
• Monoisotopic Mass: 306.10381345
• SMILES: S1(=O)(=O)CCN(C(=O)c2c3[nH]c(c(c3ccc2)C)C)CC1
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H18N2O3S/c1-10-11(2)16-14-12(10)4-3-5-13(14)15(18)17-6-8-21(19,20)9-7-17/h3-5,16H,6-9H2,1-2H3
• InChIKey: SVYODXMCPTYXSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dimethyl-1H-indole-7-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-(2,3-dimethyl-1H-indole-7-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 7-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]-2,3-dimethyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.083406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7433397
• LogD (pH = 7.4): 0.7433398
• Log P: 0.7433398
• Molar Refractivity: 81.809 cm^3
• Polarizability: 32.70485 Å^3
• Polar Surface Area: 70.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.1
• LOG S: -2.66
• Polar Surface Area: 70.24 Å^2
• Rotatable Bonds: 1