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

• ChemBase编号: 178034
• 分子式: C27H37N5O2S
• 平均质量: 495.67998
• 单一同位素质量: 495.26679645
• SMILES: c1cc(cc2c1n(cc2CCN(C)C)Cc1ccc2c(c1)c(c[nH]2)CCN(C)C)CS(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)Cc1ccc2c(c1)c(CCN(C)C)cn2Cc1ccc2c(c1)c(CCN(C)C)c[nH]2
• InChI: InChI=1S/C27H37N5O2S/c1-28-35(33,34)19-21-7-9-27-25(15-21)23(11-13-31(4)5)18-32(27)17-20-6-8-26-24(14-20)22(16-29-26)10-12-30(2)3/h6-9,14-16,18,28-29H,10-13,17,19H2,1-5H3
• InChIKey: RFUHQZCKISNFJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(dimethylamino)ethyl]-1-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methyl)-1H-indol-5-yl}-N-methylmethanesulfonamide
• IUPAC传统名: 1-{3-[2-(dimethylamino)ethyl]-1-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methyl)indol-5-yl}-N-methylmethanesulfonamide
• 别名: 1-[[3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl]methyl]-3-[2-(Dimethylamino)ethyl]-N-methyl-indole-5-methanesulfonamide; Sumatriptan Dimer Impurity

登记号

• PubChem SID: 164233944
• PubChem CID: 71752305

理论计算性质

• Acid pKa: 11.2516165
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6133604
• LogD (pH = 7.4): -1.087786
• Log P: 2.9700572
• 摩尔折射率: 145.9777 cm^3
• 极化性: 58.75931 Å^3
• 极化表面积: 73.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - S810015

A dimeric impurity of the serotonin 5HT1-receptor agonist Sumatriptan (S810000).