N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-(2-methyl-1H-indol-1-yl)propanamide

• ChemBase ID: 781768
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)CCn1c(cc2c1cccc2)C
• Canonical SMILES: O=C(NC1C=CS(=O)(=O)C1)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C16H18N2O3S/c1-12-10-13-4-2-3-5-15(13)18(12)8-6-16(19)17-14-7-9-22(20,21)11-14/h2-5,7,9-10,14H,6,8,11H2,1H3,(H,17,19)
• InChIKey: ZGSCTTZWYZNCOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.909191
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.72322303
• LogD (pH = 7.4): 0.723223
• Log P: 0.7232231
• Molar Refractivity: 85.1549 cm^3
• Polarizability: 34.59039 Å^3
• Polar Surface Area: 68.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.26
• LOG S: -2.6
• Polar Surface Area: 68.17 Å^2
• Rotatable Bonds: 4