methyl 5,6-dimethoxy-3-[2-(pyrrolidin-1-yl)acetamido]-1H-indole-2-carboxylate

• ChemBase编号: 191104
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: c1(c(c2c([nH]1)cc(c(c2)OC)OC)NC(=O)CN1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1NC(=O)CN1CCCC1)cc(c(c2)OC)OC
• InChI: InChI=1S/C18H23N3O5/c1-24-13-8-11-12(9-14(13)25-2)19-17(18(23)26-3)16(11)20-15(22)10-21-6-4-5-7-21/h8-9,19H,4-7,10H2,1-3H3,(H,20,22)
• InChIKey: CMNXEVSAEYDUEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5,6-dimethoxy-3-[2-(pyrrolidin-1-yl)acetamido]-1H-indole-2-carboxylate
• IUPAC传统名: methyl 5,6-dimethoxy-3-[2-(pyrrolidin-1-yl)acetamido]-1H-indole-2-carboxylate

登记号

• PubChem SID: 164247014
• PubChem CID: 1761967

理论计算性质

• Acid pKa: 10.818146
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.046090942
• LogD (pH = 7.4): 1.6013589
• Log P: 1.8651497
• 摩尔折射率: 97.8067 cm^3
• 极化性: 38.059296 Å^3
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 7
• 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