N-[2-(ethanesulfonyl)ethyl]-2,3-dimethyl-1H-indole-5-carboxamide

• ChemBase ID: 660886
• Molecular Formular: C15H20N2O3S
• Molecular Mass: 308.3959
• Monoisotopic Mass: 308.11946351
• SMILES: [nH]1c(c(c2c1ccc(c2)C(=O)NCCS(=O)(=O)CC)C)C
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C15H20N2O3S/c1-4-21(19,20)8-7-16-15(18)12-5-6-14-13(9-12)10(2)11(3)17-14/h5-6,9,17H,4,7-8H2,1-3H3,(H,16,18)
• InChIKey: UKTZIHQXBSTUSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(ethanesulfonyl)ethyl]-2,3-dimethyl-1H-indole-5-carboxamide
• IUPAC Traditional name: N-[2-(ethanesulfonyl)ethyl]-2,3-dimethyl-1H-indole-5-carboxamide
• Synonyms: N-[2-(ethylsulfonyl)ethyl]-2,3-dimethyl-1H-indole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.967886
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0479964
• LogD (pH = 7.4): 1.0479965
• Log P: 1.0479966
• Molar Refractivity: 84.0435 cm^3
• Polarizability: 33.42659 Å^3
• Polar Surface Area: 79.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.37
• LOG S: -2.62
• Polar Surface Area: 79.03 Å^2
• Rotatable Bonds: 5