N-methyl-1-{3-[2-(methylamino)ethyl]-1H-indol-5-yl}methanesulfonamide

• ChemBase编号: 166574
• 分子式: C13H19N3O2S
• 平均质量: 281.37386
• 单一同位素质量: 281.11979786
• SMILES: c1cc(cc2c1[nH]cc2CCNC)CS(=O)(=O)NC
• Canonical SMILES: CNCCc1c[nH]c2c1cc(cc2)CS(=O)(=O)NC
• InChI: InChI=1S/C13H19N3O2S/c1-14-6-5-11-8-16-13-4-3-10(7-12(11)13)9-19(17,18)15-2/h3-4,7-8,14-16H,5-6,9H2,1-2H3
• InChIKey: YDTVAJYBEHCVJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{3-[2-(methylamino)ethyl]-1H-indol-5-yl}methanesulfonamide
• IUPAC传统名: N-methyl-1-{3-[2-(methylamino)ethyl]-1H-indol-5-yl}methanesulfonamide
• 别名: N-Methyl-3-[2-(methylamino)ethyl]-1H-indole-5-methanesulfonamide; Sumatriptan EP Impurity B; N-Desmethyl SumatriptanDiscontinued

登记号

• CAS号: 88919-51-1
• PubChem SID: 162260707
• PubChem CID: 10826690

理论计算性质

• Acid pKa: 11.284843
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.7194488
• LogD (pH = 7.4): -2.2303293
• Log P: 0.2633018
• 摩尔折射率: 76.7895 cm^3
• 极化性: 31.487688 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D293500

An impurity of the antimigraine Sumatriptan (S810000).