3-hydroxy-5-methyl-3-(2-methyl-1H-indol-3-yl)-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 208016
• 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)(C(=O)Nc2c1cc(cc2)C)O
• Canonical SMILES: Cc1ccc2c(c1)C(O)(C(=O)N2)c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C18H16N2O2/c1-10-7-8-15-13(9-10)18(22,17(21)20-15)16-11(2)19-14-6-4-3-5-12(14)16/h3-9,19,22H,1-2H3,(H,20,21)
• InChIKey: HVXXRYOVSSCAAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-5-methyl-3-(2-methyl-1H-indol-3-yl)-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-hydroxy-5-methyl-3-(2-methyl-1H-indol-3-yl)-1H-indol-2-one

登记号

• PubChem SID: 164263926
• PubChem CID: 2951041

理论计算性质

• Acid pKa: 11.269889
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.830347
• LogD (pH = 7.4): 2.8302898
• Log P: 2.8303478
• 摩尔折射率: 86.9788 cm^3
• 极化性: 33.42179 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 1
• 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