methyl 3-[(dimethylamino)methyl]-6-methoxy-1H-indole-2-carboxylate

• ChemBase编号: 121836
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: c1(c([nH]c2c1ccc(c2)OC)C(=O)OC)CN(C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(c2CN(C)C)C(=O)OC
• InChI: InChI=1S/C14H18N2O3/c1-16(2)8-11-10-6-5-9(18-3)7-12(10)15-13(11)14(17)19-4/h5-7,15H,8H2,1-4H3
• InChIKey: DSWQMDIQXCLSCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(dimethylamino)methyl]-6-methoxy-1H-indole-2-carboxylate
• IUPAC传统名: methyl 3-[(dimethylamino)methyl]-6-methoxy-1H-indole-2-carboxylate
• 别名: methyl 3-((dimethylamino)methyl)-6-methoxy-1H-indole-2-carboxylate

登记号

• PubChem SID: 162216189
• PubChem CID: 4869989

理论计算性质

• Acid pKa: 10.799505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.86659247
• LogD (pH = 7.4): 0.9073689
• Log P: 1.7792114
• 摩尔折射率: 74.0532 cm^3
• 极化性: 29.525791 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 5
• 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