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

• ChemBase编号: 222769
• 分子式: C20H19N3O
• 平均质量: 317.38436
• 单一同位素质量: 317.15281224
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N3O/c1-23-18-9-5-2-6-14(18)12-19(23)20(24)21-11-10-15-13-22-17-8-4-3-7-16(15)17/h2-9,12-13,22H,10-11H2,1H3,(H,21,24)
• InChIKey: PHSFDRWJLIFKQI-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-2-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-1-methylindole-2-carboxamide

登记号

• PubChem SID: 164278679
• PubChem CID: 45490460

理论计算性质

• Acid pKa: 15.715626
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.4018977
• LogD (pH = 7.4): 3.4018977
• Log P: 3.4018977
• 摩尔折射率: 96.3479 cm^3
• 极化性: 38.71252 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