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

• ChemBase编号: 210873
• 分子式: C19H18N2O2
• 平均质量: 306.35842
• 单一同位素质量: 306.13682783
• SMILES: C1(c2c([nH]c3c2cccc3)C)(C(=O)N(c2c1cccc2)CC)O
• Canonical SMILES: CCN1c2ccccc2C(C1=O)(O)c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C19H18N2O2/c1-3-21-16-11-7-5-9-14(16)19(23,18(21)22)17-12(2)20-15-10-6-4-8-13(15)17/h4-11,20,23H,3H2,1-2H3
• InChIKey: YHTJGAUUXSHCDA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266783
• PubChem CID: 3835624

理论计算性质

• Acid pKa: 11.310888
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5377998
• LogD (pH = 7.4): 2.5377471
• Log P: 2.5378006
• 摩尔折射率: 89.8021 cm^3
• 极化性: 35.345985 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