2-(2H3)methyl-2,3-dihydro-1H-indole

• ChemBase编号: 173648
• 分子式: C9H11N
• 平均质量: 133.19034
• 单一同位素质量: 133.08914936
• SMILES: c1ccc2c(c1)NC(C2)C
• Canonical SMILES: CC1Cc2c(N1)cccc2
• InChI: InChI=1S/C9H11N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-5,7,10H,6H2,1H3
• InChIKey: QRWRJDVVXAXGBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(^2H₃)methyl-2,3-dihydro-1H-indole
• IUPAC传统名: 2-(^2H₃)methyl-2,3-dihydro-1H-indole
• 别名: 2,3-Dihydro-2-methyl-1H-indole-d3; NSC 65598-d3; α-Methyldihydroindole-d3; 2-Methylindoline-d3

登记号

• PubChem SID: 164229558
• PubChem CID: 71750313

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.8581741
• LogD (pH = 7.4): 1.9019004
• Log P: 1.9024875
• 摩尔折射率: 43.9802 cm^3
• 极化性: 16.211433 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ether; Methanol
• 外观: Colourless Liquid

详细说明

Toronto Research Chemicals - M313492

Intermediate in the production of various labelled indole derivatives

参考文献

• Severino, B., et al.: Bioorg. Med. Chem., 16, 6009 (2008)
• Zlotos, D., et al.: J. Med. Chem., 52, 826 (2008)