N-(1,1-dioxo-1λ6-thian-4-yl)-N,3,4,7-tetramethyl-1H-indole-2-carboxamide

• ChemBase ID: 643501
• Molecular Formular: C18H24N2O3S
• Molecular Mass: 348.45976
• Monoisotopic Mass: 348.15076364
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(C1CCS(=O)(=O)CC1)C
• Canonical SMILES: CN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H24N2O3S/c1-11-5-6-12(2)16-15(11)13(3)17(19-16)18(21)20(4)14-7-9-24(22,23)10-8-14/h5-6,14,19H,7-10H2,1-4H3
• InChIKey: IGPFVJQXFJAOSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thian-4-yl)-N,3,4,7-tetramethyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thian-4-yl)-N,3,4,7-tetramethyl-1H-indole-2-carboxamide
• Synonyms: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N,3,4,7-tetramethyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.201262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6703087
• LogD (pH = 7.4): 1.6703088
• Log P: 1.6703088
• Molar Refractivity: 96.8474 cm^3
• Polarizability: 38.153385 Å^3
• Polar Surface Area: 70.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.6
• LOG S: -2.25
• Polar Surface Area: 70.24 Å^2
• Rotatable Bonds: 2