N-[1-(4-methanesulfonylphenyl)propyl]-1-methyl-1H-indole-6-carboxamide

• ChemBase ID: 718758
• Molecular Formular: C20H22N2O3S
• Molecular Mass: 370.46528
• Monoisotopic Mass: 370.13511357
• SMILES: S(=O)(=O)(c1ccc(C(NC(=O)c2cc3n(ccc3cc2)C)CC)cc1)C
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)C)NC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C20H22N2O3S/c1-4-18(14-7-9-17(10-8-14)26(3,24)25)21-20(23)16-6-5-15-11-12-22(2)19(15)13-16/h5-13,18H,4H2,1-3H3,(H,21,23)
• InChIKey: TYSXFKYUBXOHJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methanesulfonylphenyl)propyl]-1-methyl-1H-indole-6-carboxamide
• IUPAC Traditional name: N-[1-(4-methanesulfonylphenyl)propyl]-1-methylindole-6-carboxamide
• Synonyms: 1-methyl-N-{1-[4-(methylsulfonyl)phenyl]propyl}-1H-indole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.979301
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8738792
• LogD (pH = 7.4): 2.8738792
• Log P: 2.8738794
• Molar Refractivity: 103.5753 cm^3
• Polarizability: 41.217556 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: 3
• H Donor: 1
• Log P: 2.43
• LOG S: -3.98
• Polar Surface Area: 68.17 Å^2
• Rotatable Bonds: 5