3-[2-(5-carboxy-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-5-methoxy-1H-indole-2-carboxylic acid

• ChemBase编号: 193674
• 分子式: C21H16N2O7
• 平均质量: 408.36094
• 单一同位素质量: 408.09575086
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)CCc1c([nH]c2c1cc(cc2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(CCN1C(=O)c3c(C1=O)cc(cc3)C(=O)O)c([nH]2)C(=O)O
• InChI: InChI=1S/C21H16N2O7/c1-30-11-3-5-16-14(9-11)12(17(22-16)21(28)29)6-7-23-18(24)13-4-2-10(20(26)27)8-15(13)19(23)25/h2-5,8-9,22H,6-7H2,1H3,(H,26,27)(H,28,29)
• InChIKey: CMMVIIKDPMLLKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-carboxy-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-5-methoxy-1H-indole-2-carboxylic acid
• IUPAC传统名: 3-[2-(5-carboxy-1,3-dioxoisoindol-2-yl)ethyl]-5-methoxy-1H-indole-2-carboxylic acid

登记号

• PubChem SID: 164249584
• PubChem CID: 1427313

理论计算性质

• Acid pKa: 3.2634032
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.7521713
• LogD (pH = 7.4): -4.6033916
• Log P: 2.106491
• 摩尔折射率: 105.5187 cm^3
• 极化性: 39.869972 Å^3
• 极化表面积: 137.0 Å^2
• 可自由旋转的化学键: 6
• 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