N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3,4,7-trimethyl-1H-indole-2-carboxamide

• ChemBase ID: 466278
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)NC1CS(=O)(=O)C=C1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H18N2O3S/c1-9-4-5-10(2)14-13(9)11(3)15(18-14)16(19)17-12-6-7-22(20,21)8-12/h4-7,12,18H,8H2,1-3H3,(H,17,19)
• InChIKey: BJYCXYHXALJDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3,4,7-trimethyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3,4,7-trimethyl-1H-indole-2-carboxamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-3,4,7-trimethyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.201843
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7028377
• LogD (pH = 7.4): 1.7028378
• Log P: 1.7028378
• Molar Refractivity: 86.5818 cm^3
• Polarizability: 34.229992 Å^3
• Polar Surface Area: 79.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.4
• LOG S: -3.57
• Polar Surface Area: 79.03 Å^2
• Rotatable Bonds: 2