N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-3,4,7-trimethyl-1H-indole-2-carboxamide

• ChemBase ID: 527419
• Molecular Formular: C17H22N2O3S
• Molecular Mass: 334.43318
• Monoisotopic Mass: 334.13511357
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)NCC1CS(=O)(=O)CC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H22N2O3S/c1-10-4-5-11(2)15-14(10)12(3)16(19-15)17(20)18-8-13-6-7-23(21,22)9-13/h4-5,13,19H,6-9H2,1-3H3,(H,18,20)
• InChIKey: BBATYASVZIJHHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3,4,7-trimethyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3,4,7-trimethyl-1H-indole-2-carboxamide
• Synonyms: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-3,4,7-trimethyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.239481
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5042214
• LogD (pH = 7.4): 1.5042216
• Log P: 1.5042217
• Molar Refractivity: 92.0689 cm^3
• Polarizability: 36.31279 Å^3
• Polar Surface Area: 79.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.22
• LOG S: -3.54
• Polar Surface Area: 79.03 Å^2
• Rotatable Bonds: 3