N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-(2-hydroxyethyl)-3,5,7-trimethyl-1H-indole-2-carboxamide

• ChemBase ID: 733798
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(C1CS(=O)(=O)CC1)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]c2c(c1C)cc(cc2C)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H24N2O4S/c1-11-8-12(2)16-15(9-11)13(3)17(19-16)18(22)20(5-6-21)14-4-7-25(23,24)10-14/h8-9,14,19,21H,4-7,10H2,1-3H3
• InChIKey: GCXDKXMKMRCEDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(2-hydroxyethyl)-3,5,7-trimethyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(2-hydroxyethyl)-3,5,7-trimethyl-1H-indole-2-carboxamide
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-N-(2-hydroxyethyl)-3,5,7-trimethyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.033993
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.920247
• LogD (pH = 7.4): 0.920247
• Log P: 0.92024714
• Molar Refractivity: 97.8607 cm^3
• Polarizability: 38.783047 Å^3
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.37
• LOG S: -2.85
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 4