2-(dimethylamino)-1-(5-hydroxy-1,2-dimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 189052
• 分子式: C14H18N2O2
• 平均质量: 246.30492
• 单一同位素质量: 246.13682783
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)CN(C)C
• Canonical SMILES: CN(CC(=O)c1c2cc(O)ccc2n(c1C)C)C
• InChI: InChI=1S/C14H18N2O2/c1-9-14(13(18)8-15(2)3)11-7-10(17)5-6-12(11)16(9)4/h5-7,17H,8H2,1-4H3
• InChIKey: ROIPYQYYWXBKAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-(5-hydroxy-1,2-dimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-(5-hydroxy-1,2-dimethylindol-3-yl)ethanone

登记号

• PubChem SID: 164244962
• PubChem CID: 854395

理论计算性质

• Acid pKa: 9.111725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16734225
• LogD (pH = 7.4): 1.4973733
• Log P: 1.6408259
• 摩尔折射率: 73.0036 cm^3
• 极化性: 28.62152 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 3
• 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