N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1-ethyl-1H-indole-5-carboxamide

• ChemBase ID: 526922
• Molecular Formular: C15H16N2O3S
• Molecular Mass: 304.36414
• Monoisotopic Mass: 304.08816338
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc3c(n(cc3)CC)cc2)C=C1
• Canonical SMILES: CCn1ccc2c1ccc(c2)C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H16N2O3S/c1-2-17-7-5-11-9-12(3-4-14(11)17)15(18)16-13-6-8-21(19,20)10-13/h3-9,13H,2,10H2,1H3,(H,16,18)
• InChIKey: AGNNZGMFYAXPMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-ethyl-1H-indole-5-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-ethylindole-5-carboxamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-1-ethyl-1H-indole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.920445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.82305646
• LogD (pH = 7.4): 0.8230566
• Log P: 0.8230566
• Molar Refractivity: 81.226 cm^3
• Polarizability: 32.533314 Å^3
• Polar Surface Area: 68.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.93
• LOG S: -2.21
• Polar Surface Area: 68.17 Å^2
• Rotatable Bonds: 3