{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]sulfamoyl}dimethylamine

• ChemBase ID: 862197
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: S(=O)(=O)(NCc1c2[nH]c(c(c2cc(c1)C)C)CC)N(C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNS(=O)(=O)N(C)C)C
• InChI: InChI=1S/C15H23N3O2S/c1-6-14-11(3)13-8-10(2)7-12(15(13)17-14)9-16-21(19,20)18(4)5/h7-8,16-17H,6,9H2,1-5H3
• InChIKey: NGZSAPQKPNQSOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]sulfamoyl}dimethylamine
• IUPAC Traditional name: {[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]sulfamoyl}dimethylamine
• Synonyms: N'-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.420016
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.251884
• LogD (pH = 7.4): 2.2518492
• Log P: 2.251886
• Molar Refractivity: 86.9869 cm^3
• Polarizability: 35.016888 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 2
• Log P: 2.44
• LOG S: -3.54