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

• ChemBase编号: 208617
• 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)N(c2c1cccc2)C)O
• Canonical SMILES: CN1c2ccccc2C(C1=O)(O)c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C18H16N2O2/c1-11-16(12-7-3-5-9-14(12)19-11)18(22)13-8-4-6-10-15(13)20(2)17(18)21/h3-10,19,22H,1-2H3
• InChIKey: KRTBHNJQNOECRP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264527
• PubChem CID: 3706645

理论计算性质

• Acid pKa: 11.312775
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.180992
• LogD (pH = 7.4): 2.1809394
• Log P: 2.1809926
• 摩尔折射率: 85.0535 cm^3
• 极化性: 33.500607 Å^3
• 极化表面积: 56.33 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