2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 119494
• 分子式: C19H16N2O3
• 平均质量: 320.34194
• 单一同位素质量: 320.11609238
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCN1C(=O)c3c(C1=O)cccc3)c[nH]2
• InChI: InChI=1S/C19H16N2O3/c1-24-13-6-7-17-16(10-13)12(11-20-17)8-9-21-18(22)14-4-2-3-5-15(14)19(21)23/h2-7,10-11,20H,8-9H2,1H3
• InChIKey: YFCVRSLQAHYLRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(5-methoxy-1H-indol-3-yl)ethyl]isoindole-1,3-dione
• 别名: 2-(2-(5-methoxy-1H-indol-3-yl)ethyl)isoindoline-1,3-dione

登记号

• PubChem SID: 162107626
• PubChem CID: 792894

理论计算性质

• Acid pKa: 16.483921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.871324
• LogD (pH = 7.4): 2.871324
• Log P: 2.871324
• 摩尔折射率: 91.1288 cm^3
• 极化性: 35.117874 Å^3
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true