N-[2-(2-bromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 60151
• 分子式: C13H15BrN2O2
• 平均质量: 311.1744
• 单一同位素质量: 310.03168973
• SMILES: c1(c(c2c([nH]1)ccc(c2)OC)CCNC(=O)C)Br
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C)c([nH]2)Br
• InChI: InChI=1S/C13H15BrN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
• InChIKey: FNHLXIXCQDGUCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-bromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(2-bromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide
• 别名: N-[2-(2-Bromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide; N-Acetyl-2-bromo-5-methoxytryptamine; NSC 674637; 2-Bromo Melatonin; N-[2-(2-Bromo-5-methoxy-1H-indol-3-yl)ethyl]-acetamide

登记号

• CAS号: 142959-59-9
• MDL号: MFCD01076464
• PubChem SID: 162025892
• PubChem CID: 126731

理论计算性质

• Acid pKa: 14.138614
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6167208
• LogD (pH = 7.4): 1.6167208
• Log P: 1.6167209
• 摩尔折射率: 73.6847 cm^3
• 极化性: 29.395294 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Methanol; Water
• 外观: Yellow Solid
• 熔点: 138-140°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT
• TSCA收录: false

详细说明

Toronto Research Chemicals - B684500

A melatonin agonist with high affinity for chicken brain membrane melatonin receptors (Ki=0.031nM) in a comptetition radioligand binding assay using 2-[125I]iodomelatonin.

参考文献

• Spandoni, G., et al.: J. Med. Chem., 36, 25, 4069 (1993)