ethyl 5,6-dimethoxy-3-[2-(1,2,3,4-tetrahydroquinolin-1-yl)acetamido]-1H-indole-2-carboxylate

• ChemBase编号: 200230
• 分子式: C24H27N3O5
• 平均质量: 437.48828
• 单一同位素质量: 437.19507098
• SMILES: c1(c(c2c([nH]1)cc(c(c2)OC)OC)NC(=O)CN1c2c(CCC1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1NC(=O)CN1CCCc3c1cccc3)cc(c(c2)OC)OC
• InChI: InChI=1S/C24H27N3O5/c1-4-32-24(29)23-22(16-12-19(30-2)20(31-3)13-17(16)25-23)26-21(28)14-27-11-7-9-15-8-5-6-10-18(15)27/h5-6,8,10,12-13,25H,4,7,9,11,14H2,1-3H3,(H,26,28)
• InChIKey: VZKQRUIKSOTQIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5,6-dimethoxy-3-[2-(1,2,3,4-tetrahydroquinolin-1-yl)acetamido]-1H-indole-2-carboxylate
• IUPAC传统名: ethyl 3-[2-(3,4-dihydro-2H-quinolin-1-yl)acetamido]-5,6-dimethoxy-1H-indole-2-carboxylate

登记号

• PubChem SID: 164256140
• PubChem CID: 1757182

理论计算性质

• Acid pKa: 10.810396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1917353
• LogD (pH = 7.4): 4.1915855
• Log P: 4.1917377
• 摩尔折射率: 123.4234 cm^3
• 极化性: 47.175957 Å^3
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds