2-(1H-indol-5-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase编号: 124001
• 分子式: C17H10N2O4
• 平均质量: 306.2723
• 单一同位素质量: 306.06405681
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)c1cc2c([nH]cc2)cc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)C(=O)N(C2=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C17H10N2O4/c20-15-12-3-1-10(17(22)23)8-13(12)16(21)19(15)11-2-4-14-9(7-11)5-6-18-14/h1-8,18H,(H,22,23)
• InChIKey: ULUJVCWYIXGMKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-5-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC传统名: 2-(1H-indol-5-yl)-1,3-dioxoisoindole-5-carboxylic acid
• 别名: 2-(1H-indol-5-yl)-1,3-dioxoisoindoline-5-carboxylic acid

登记号

• PubChem SID: 162218354
• PubChem CID: 49651941

理论计算性质

• Acid pKa: 3.4905255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33061895
• LogD (pH = 7.4): -1.0467914
• Log P: 2.3314025
• 摩尔折射率: 82.3318 cm^3
• 极化性: 31.620323 Å^3
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true