methyl 3-[(dimethylamino)methyl]-5-methyl-1H-indole-2-carboxylate

• ChemBase编号: 122308
• 分子式: C14H18N2O2
• 平均质量: 246.30492
• 单一同位素质量: 246.13682783
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)OC)CN(C)C
• Canonical SMILES: COC(=O)c1[nH]c2c(c1CN(C)C)cc(cc2)C
• InChI: InChI=1S/C14H18N2O2/c1-9-5-6-12-10(7-9)11(8-16(2)3)13(15-12)14(17)18-4/h5-7,15H,8H2,1-4H3
• InChIKey: YFKNTUGOXWYJIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(dimethylamino)methyl]-5-methyl-1H-indole-2-carboxylate
• IUPAC传统名: methyl 3-[(dimethylamino)methyl]-5-methyl-1H-indole-2-carboxylate
• 别名: methyl 3-((dimethylamino)methyl)-5-methyl-1H-indole-2-carboxylate

登记号

• PubChem SID: 162216661
• PubChem CID: 905571

理论计算性质

• Acid pKa: 11.115627
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.23637106
• LogD (pH = 7.4): 1.5368141
• Log P: 2.450304
• 摩尔折射率: 72.6312 cm^3
• 极化性: 28.789667 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds