3,5,7-trimethyl-N-[2-(methylsulfamoyl)ethyl]-1H-indole-2-carboxamide

• ChemBase ID: 490919
• Molecular Formular: C15H21N3O3S
• Molecular Mass: 323.41054
• Monoisotopic Mass: 323.13036255
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCCS(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C15H21N3O3S/c1-9-7-10(2)13-12(8-9)11(3)14(18-13)15(19)17-5-6-22(20,21)16-4/h7-8,16,18H,5-6H2,1-4H3,(H,17,19)
• InChIKey: UNABBRIBEIDKBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7-trimethyl-N-[2-(methylsulfamoyl)ethyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 3,5,7-trimethyl-N-[2-(methylsulfamoyl)ethyl]-1H-indole-2-carboxamide
• Synonyms: 3,5,7-trimethyl-N-{2-[(methylamino)sulfonyl]ethyl}-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.690481
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.27568
• LogD (pH = 7.4): 1.2756605
• Log P: 1.2756803
• Molar Refractivity: 87.2391 cm^3
• Polarizability: 34.50012 Å^3
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.33
• LOG S: -3.55
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 4