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

• ChemBase编号: 119407
• 分子式: C13H13NO5
• 平均质量: 263.24602
• 单一同位素质量: 263.07937252
• SMILES: c1(c(c2c([nH]1)cc(c(c2)OC)OC)C=O)C(=O)OC
• Canonical SMILES: COc1cc2[nH]c(c(c2cc1OC)C=O)C(=O)OC
• InChI: InChI=1S/C13H13NO5/c1-17-10-4-7-8(6-15)12(13(16)19-3)14-9(7)5-11(10)18-2/h4-6,14H,1-3H3
• InChIKey: AJSNVHJAMCDCIR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162107573
• PubChem CID: 907235

理论计算性质

• Acid pKa: 9.216424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3925725
• LogD (pH = 7.4): 1.3868794
• Log P: 1.3926457
• 摩尔折射率: 68.5577 cm^3
• 极化性: 26.919724 Å^3
• 极化表面积: 77.62 Å^2
• 可自由旋转的化学键: 5
• 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