N-(2-methanesulfonamidoethyl)-3,5,7-trimethyl-1H-indole-2-carboxamide

• ChemBase ID: 352100
• Molecular Formular: C15H21N3O3S
• Molecular Mass: 323.41054
• Monoisotopic Mass: 323.13036255
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCCNS(=O)(=O)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NCCNS(=O)(=O)C
• InChI: InChI=1S/C15H21N3O3S/c1-9-7-10(2)13-12(8-9)11(3)14(18-13)15(19)16-5-6-17-22(4,20)21/h7-8,17-18H,5-6H2,1-4H3,(H,16,19)
• InChIKey: LOCIOYRTXKNJDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.523341
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1234906
• LogD (pH = 7.4): 1.1234621
• Log P: 1.123491
• Molar Refractivity: 87.1153 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: 2.16
• LOG S: -3.41
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 4