5-methoxy-1-methyl-N-[(1-methyl-1H-pyrrol-2-yl)methyl]-1H-indole-3-carboxamide

• ChemBase编号: 227039
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(c2c(n(c1)C)ccc(c2)OC)C(=O)NCc1n(ccc1)C
• Canonical SMILES: COc1ccc2c(c1)c(cn2C)C(=O)NCc1cccn1C
• InChI: InChI=1S/C17H19N3O2/c1-19-8-4-5-12(19)10-18-17(21)15-11-20(2)16-7-6-13(22-3)9-14(15)16/h4-9,11H,10H2,1-3H3,(H,18,21)
• InChIKey: ZOVITQHYWLVWPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-[(1-methyl-1H-pyrrol-2-yl)methyl]-1H-indole-3-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-[(1-methylpyrrol-2-yl)methyl]indole-3-carboxamide

登记号

• PubChem SID: 164282949
• PubChem CID: 71754180

理论计算性质

• 极化表面积: 48.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.416446
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1603632
• LogD (pH = 7.4): 2.1603634
• Log P: 2.1603634
• 摩尔折射率: 86.6251 cm^3
• 极化性: 33.551937 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds