2-chloro-1-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 59007
• 分子式: C13H14ClNO2
• 平均质量: 251.70876
• 单一同位素质量: 251.07130637
• SMILES: c1(ccc2n(c(c(c2c1)C(=O)CCl)C)C)OC
• Canonical SMILES: ClCC(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C13H14ClNO2/c1-8-13(12(16)7-14)10-6-9(17-3)4-5-11(10)15(8)2/h4-6H,7H2,1-3H3
• InChIKey: JUHGHKOLGPSYIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 2-chloro-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanone
• 别名: 2-chloro-1-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)ethanone; 2-Chloro-1-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-ethanone

登记号

• MDL号: MFCD00443623
• PubChem SID: 162063770
• PubChem CID: 947691

理论计算性质

• LogD (pH = 7.4): 2.4325652
• Log P: 2.4325652
• 摩尔折射率: 68.8101 cm^3
• 极化性: 27.126451 Å^3
• 极化表面积: 31.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.27755
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4325652

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false