3-formyl-5,6-dimethoxy-1-methyl-1H-indole-2-carboxylic acid

• ChemBase编号: 120149
• 分子式: C13H13NO5
• 平均质量: 263.24602
• 单一同位素质量: 263.07937252
• SMILES: n1(c(c(c2c1cc(c(c2)OC)OC)C=O)C(=O)O)C
• Canonical SMILES: COc1cc2c(cc1OC)c(c(n2C)C(=O)O)C=O
• InChI: InChI=1S/C13H13NO5/c1-14-9-5-11(19-3)10(18-2)4-7(9)8(6-15)12(14)13(16)17/h4-6H,1-3H3,(H,16,17)
• InChIKey: PIFAAUWXUPQVPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-formyl-5,6-dimethoxy-1-methyl-1H-indole-2-carboxylic acid
• IUPAC传统名: 3-formyl-5,6-dimethoxy-1-methylindole-2-carboxylic acid
• 别名: 3-formyl-5,6-dimethoxy-1-methyl-1H-indole-2-carboxylic acid

登记号

• PubChem SID: 162214502
• PubChem CID: 4777803

理论计算性质

• Acid pKa: 4.281348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.028406195
• LogD (pH = 7.4): -1.7060665
• Log P: 1.2704277
• 摩尔折射率: 68.6853 cm^3
• 极化性: 26.59489 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 4
• 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