ethyl 5-methoxy-3-(3,4,5-trimethoxybenzamido)-1H-indole-2-carboxylate

• ChemBase编号: 191203
• 分子式: C22H24N2O7
• 平均质量: 428.43516
• 单一同位素质量: 428.15835112
• SMILES: c1(c(c2c([nH]1)ccc(c2)OC)NC(=O)c1cc(c(c(c1)OC)OC)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1NC(=O)c1cc(OC)c(c(c1)OC)OC)cc(cc2)OC
• InChI: InChI=1S/C22H24N2O7/c1-6-31-22(26)19-18(14-11-13(27-2)7-8-15(14)23-19)24-21(25)12-9-16(28-3)20(30-5)17(10-12)29-4/h7-11,23H,6H2,1-5H3,(H,24,25)
• InChIKey: VPZXPDKHYMWCMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-methoxy-3-(3,4,5-trimethoxybenzamido)-1H-indole-2-carboxylate
• IUPAC传统名: ethyl 5-methoxy-3-(3,4,5-trimethoxybenzamido)-1H-indole-2-carboxylate

登记号

• PubChem SID: 164247113
• PubChem CID: 1769523

理论计算性质

• Acid pKa: 10.889299
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.463492
• LogD (pH = 7.4): 3.4633687
• Log P: 3.4634936
• 摩尔折射率: 115.1822 cm^3
• 极化性: 44.512184 Å^3
• 极化表面积: 108.11 Å^2
• 可自由旋转的化学键: 9
• 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