methyl 5,6-dimethoxy-3-(3,4,5-trimethoxybenzamido)-1H-indole-2-carboxylate

• ChemBase编号: 190873
• 分子式: C22H24N2O8
• 平均质量: 444.43456
• 单一同位素质量: 444.15326574
• SMILES: c1(c(c2c([nH]1)cc(c(c2)OC)OC)NC(=O)c1cc(c(c(c1)OC)OC)OC)C(=O)OC
• Canonical SMILES: COc1cc2[nH]c(c(c2cc1OC)NC(=O)c1cc(OC)c(c(c1)OC)OC)C(=O)OC
• InChI: InChI=1S/C22H24N2O8/c1-27-14-9-12-13(10-15(14)28-2)23-19(22(26)32-6)18(12)24-21(25)11-7-16(29-3)20(31-5)17(8-11)30-4/h7-10,23H,1-6H3,(H,24,25)
• InChIKey: AYJJZIVKAQMRNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5,6-dimethoxy-3-(3,4,5-trimethoxybenzamido)-1H-indole-2-carboxylate
• IUPAC传统名: methyl 5,6-dimethoxy-3-(3,4,5-trimethoxybenzamido)-1H-indole-2-carboxylate

登记号

• PubChem SID: 164246783
• PubChem CID: 1761802

理论计算性质

• Acid pKa: 10.9104805
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.949013
• LogD (pH = 7.4): 2.948896
• Log P: 2.9490144
• 摩尔折射率: 116.8968 cm^3
• 极化性: 45.215324 Å^3
• 极化表面积: 117.34 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