5-methyl-3-(3,4,5-trimethoxybenzamido)-1H-indole-2-carboxylic acid

• ChemBase编号: 191013
• 分子式: C20H20N2O6
• 平均质量: 384.3826
• 单一同位素质量: 384.13213637
• SMILES: c1(c(c2c([nH]1)ccc(c2)C)NC(=O)c1cc(c(c(c1)OC)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Nc1c([nH]c2c1cc(C)cc2)C(=O)O
• InChI: InChI=1S/C20H20N2O6/c1-10-5-6-13-12(7-10)16(17(21-13)20(24)25)22-19(23)11-8-14(26-2)18(28-4)15(9-11)27-3/h5-9,21H,1-4H3,(H,22,23)(H,24,25)
• InChIKey: HGZWQZUZFOCHQE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246923
• PubChem CID: 1761892

理论计算性质

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.8309298
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.7595559
• LogD (pH = 7.4): 0.18398632
• Log P: 3.4318843
• 摩尔折射率: 104.2425 cm^3
• 极化性: 39.816948 Å^3
• 极化表面积: 109.88 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds