5-methoxy-2-methyl-2,3-dihydro-1H-indole

• ChemBase编号: 173019
• 分子式: C10H13NO
• 平均质量: 163.21632
• 单一同位素质量: 163.09971404
• SMILES: c1cc(cc2c1NC(C2)C)OC
• Canonical SMILES: COc1ccc2c(c1)CC(N2)C
• InChI: InChI=1S/C10H13NO/c1-7-5-8-6-9(12-2)3-4-10(8)11-7/h3-4,6-7,11H,5H2,1-2H3
• InChIKey: MKZAAOOSZBRZEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-methyl-2,3-dihydro-1H-indole
• IUPAC传统名: 5-methoxy-2-methyl-2,3-dihydro-1H-indole
• 别名: 2-Methyl-5-methoxyindoline; 2,3-Dihydro-5-methoxy-2-methyl-1H-indole; 5-Methoxy-2-methylindoline

登记号

• CAS号: 41568-27-8
• PubChem SID: 164228929
• PubChem CID: 10797090

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.397311
• LogD (pH = 7.4): 1.7381425
• Log P: 1.7448162
• 摩尔折射率: 50.4434 cm^3
• 极化性: 18.702885 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Dimethyl Formamide; Ethyl Acetate; Methanol
• 外观: Pale Brown Oil

详细说明

Toronto Research Chemicals - M264410

Used in the preparation of indole-3-acetamides, inhibitors of phospholipase A2.

参考文献

• Dillard, R. et al.; J. Med. Chem. 39, 5137 (1996)