N-[2-(1H-indol-1-yl)ethyl]-2-methanesulfonyl-N-methylacetamide

• ChemBase ID: 564329
• Molecular Formular: C14H18N2O3S
• Molecular Mass: 294.36932
• Monoisotopic Mass: 294.10381345
• SMILES: S(=O)(=O)(CC(=O)N(CCn1ccc2c1cccc2)C)C
• Canonical SMILES: O=C(N(CCn1ccc2c1cccc2)C)CS(=O)(=O)C
• InChI: InChI=1S/C14H18N2O3S/c1-15(14(17)11-20(2,18)19)9-10-16-8-7-12-5-3-4-6-13(12)16/h3-8H,9-11H2,1-2H3
• InChIKey: UTLIMTMATZBCJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-1-yl)ethyl]-2-methanesulfonyl-N-methylacetamide
• IUPAC Traditional name: N-[2-(indol-1-yl)ethyl]-2-methanesulfonyl-N-methylacetamide
• Synonyms: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-(methylsulfonyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.5574665
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.39776787
• LogD (pH = 7.4): 0.3689725
• Log P: 0.39814767
• Molar Refractivity: 78.0564 cm^3
• Polarizability: 31.956871 Å^3
• Polar Surface Area: 59.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.79
• LOG S: -3.07
• Polar Surface Area: 59.38 Å^2
• Rotatable Bonds: 5