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

• ChemBase编号: 209653
• 分子式: C20H18N2O2
• 平均质量: 318.36912
• 单一同位素质量: 318.13682783
• SMILES: C1(c2c([nH]c3c2cccc3)C)(C(=O)N(c2c1cccc2)CC=C)O
• Canonical SMILES: C=CCN1c2ccccc2C(C1=O)(O)c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C20H18N2O2/c1-3-12-22-17-11-7-5-9-15(17)20(24,19(22)23)18-13(2)21-16-10-6-4-8-14(16)18/h3-11,21,24H,1,12H2,2H3
• InChIKey: JFAHBCVAARWCLF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265563
• PubChem CID: 3248427

理论计算性质

• 质子供体: 2
• LogD (pH = 5.5): 2.9122417
• LogD (pH = 7.4): 2.9121888
• Log P: 2.9122424
• 摩尔折射率: 94.2162 cm^3
• 极化性: 36.955738 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
• Acid pKa: 11.308327
• 质子受体: 2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds