5-chloro-1-(4-fluorophenyl)-1H-indole

• ChemBase编号: 164242
• 分子式: C14H9ClFN
• 平均质量: 245.6793632
• 单一同位素质量: 245.04075519
• SMILES: c1(ccc2c(c1)ccn2c1ccc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1)n1ccc2c1ccc(c2)Cl
• InChI: InChI=1S/C14H9ClFN/c15-11-1-6-14-10(9-11)7-8-17(14)13-4-2-12(16)3-5-13/h1-9H
• InChIKey: JYEKQDWSLSXYTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-1-(4-fluorophenyl)-1H-indole
• IUPAC传统名: 5-chloro-1-(4-fluorophenyl)indole
• 别名: 1-(4-Fluorophenyl)-5-chloroindole; 5-Chloro-1-(4-fluorophenyl)-1H-indole; 5-Chloro-1-(4-fluorophenyl)indole

登记号

• CAS号: 138900-22-8
• PubChem SID: 162258377
• PubChem CID: 10236188

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.3139
• LogD (pH = 7.4): 4.3139
• Log P: 4.3139
• 摩尔折射率: 77.1593 cm^3
• 极化性: 27.326345 Å^3
• 极化表面积: 4.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C366370

Can be used in the preparation of serotoninergic S2 antagonists.

参考文献

• Andersen, K. et al.: J. Med. Chem. 39, 3723(1996)
• Perregaard, J. et al.: J. Med. Chem. 35, 1092(1992)