2-(1H-indol-3-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione

• ChemBase编号: 181570
• 分子式: C17H17NO2
• 平均质量: 267.32238
• 单一同位素质量: 267.12592879
• SMILES: C1(=Cc2c[nH]c3c2cccc3)C(=O)CC(CC1=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)CC(=O)C1=Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H17NO2/c1-17(2)8-15(19)13(16(20)9-17)7-11-10-18-14-6-4-3-5-12(11)14/h3-7,10,18H,8-9H2,1-2H3
• InChIKey: PVETXUPWVJBODN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione
• IUPAC传统名: 2-(1H-indol-3-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione

登记号

• PubChem SID: 164237480
• PubChem CID: 280324

理论计算性质

• Acid pKa: 15.927506
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5611858
• LogD (pH = 7.4): 3.5611858
• Log P: 3.5611858
• 摩尔折射率: 79.1972 cm^3
• 极化性: 31.38205 Å^3
• 极化表面积: 49.93 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