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

• ChemBase编号: 210691
• 分子式: C19H16N2O2
• 平均质量: 304.34254
• 单一同位素质量: 304.12117776
• SMILES: C1(c2c[nH]c3c2cccc3)(C(=O)N(c2c1cccc2)CC=C)O
• Canonical SMILES: C=CCN1c2ccccc2C(C1=O)(O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H16N2O2/c1-2-11-21-17-10-6-4-8-14(17)19(23,18(21)22)15-12-20-16-9-5-3-7-13(15)16/h2-10,12,20,23H,1,11H2
• InChIKey: UOLSQXLXIGQLGU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266601
• PubChem CID: 3696138

理论计算性质

• Acid pKa: 11.301611
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7126803
• LogD (pH = 7.4): 2.7126267
• Log P: 2.712681
• 摩尔折射率: 89.0665 cm^3
• 极化性: 35.19147 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3
• 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