2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]acetamide

• ChemBase ID: 760476
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)NCCn1c(cc2c1cccc2)C
• Canonical SMILES: O=C(CC1C=CS(=O)(=O)C1)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C17H20N2O3S/c1-13-10-15-4-2-3-5-16(15)19(13)8-7-18-17(20)11-14-6-9-23(21,22)12-14/h2-6,9-10,14H,7-8,11-12H2,1H3,(H,18,20)
• InChIKey: YOAHJFFGKAQEAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-[2-(2-methylindol-1-yl)ethyl]acetamide
• Synonyms: 2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.77683
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7264208
• LogD (pH = 7.4): 0.7264209
• Log P: 0.7264209
• Molar Refractivity: 90.6073 cm^3
• Polarizability: 36.431934 Å^3
• Polar Surface Area: 68.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.43
• LOG S: -3.99
• Polar Surface Area: 68.17 Å^2
• Rotatable Bonds: 5