N-[2-(1H-indol-3-yl)ethyl]-1-methyl-1H-indole-3-carboxamide

• ChemBase编号: 224703
• 分子式: C20H19N3O
• 平均质量: 317.38436
• 单一同位素质量: 317.15281224
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N3O/c1-23-13-17(16-7-3-5-9-19(16)23)20(24)21-11-10-14-12-22-18-8-4-2-6-15(14)18/h2-9,12-13,22H,10-11H2,1H3,(H,21,24)
• InChIKey: FQTYLPGGBQJZJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-1-methyl-1H-indole-3-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-1-methylindole-3-carboxamide

登记号

• PubChem SID: 164280613
• PubChem CID: 17508972

理论计算性质

• Acid pKa: 15.134947
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.4818964
• LogD (pH = 7.4): 3.4818966
• Log P: 3.4818966
• 摩尔折射率: 96.4704 cm^3
• 极化性: 38.712505 Å^3
• 极化表面积: 49.82 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