N-(1H-indol-6-yl)-4,7-dimethoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 225821
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)Nc1cc2[nH]ccc2cc1)C
• Canonical SMILES: COc1ccc(c2c1n(C)c(c2)C(=O)Nc1ccc2c(c1)[nH]cc2)OC
• InChI: InChI=1S/C20H19N3O3/c1-23-16(11-14-17(25-2)6-7-18(26-3)19(14)23)20(24)22-13-5-4-12-8-9-21-15(12)10-13/h4-11,21H,1-3H3,(H,22,24)
• InChIKey: JKDNOHGLQGCZOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-6-yl)-4,7-dimethoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-(1H-indol-6-yl)-4,7-dimethoxy-1-methylindole-2-carboxamide

登记号

• PubChem SID: 164281731
• PubChem CID: 71753590

理论计算性质

• Acid pKa: 12.3804865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.090989
• LogD (pH = 7.4): 3.090985
• Log P: 3.0909894
• 摩尔折射率: 101.4651 cm^3
• 极化性: 40.178535 Å^3
• 极化表面积: 68.28 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