1-ethyl-3-hydroxy-3-(1H-indol-3-yl)-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 210795
• 分子式: C18H16N2O2
• 平均质量: 292.33184
• 单一同位素质量: 292.12117776
• SMILES: C1(c2c[nH]c3c2cccc3)(C(=O)N(c2c1cccc2)CC)O
• Canonical SMILES: CCN1c2ccccc2C(C1=O)(O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H16N2O2/c1-2-20-16-10-6-4-8-13(16)18(22,17(20)21)14-11-19-15-9-5-3-7-12(14)15/h3-11,19,22H,2H2,1H3
• InChIKey: BBOQEOHSZQWRTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-hydroxy-3-(1H-indol-3-yl)-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 1-ethyl-3-hydroxy-3-(1H-indol-3-yl)indol-2-one

登记号

• PubChem SID: 164266705
• PubChem CID: 2945308

理论计算性质

• Acid pKa: 11.304174
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3382385
• LogD (pH = 7.4): 2.338185
• Log P: 2.3382392
• 摩尔折射率: 84.6524 cm^3
• 极化性: 33.581768 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2
• 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