N-[2-(1H-indol-3-yl)ethyl]-1H-indole-6-carboxamide

• ChemBase编号: 219176
• 分子式: C19H17N3O
• 平均质量: 303.35778
• 单一同位素质量: 303.13716218
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)c1cc2[nH]ccc2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H17N3O/c23-19(14-6-5-13-7-9-20-18(13)11-14)21-10-8-15-12-22-17-4-2-1-3-16(15)17/h1-7,9,11-12,20,22H,8,10H2,(H,21,23)
• InChIKey: IFZPZAVTKDFZFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-1H-indole-6-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-1H-indole-6-carboxamide

登记号

• PubChem SID: 164275086
• PubChem CID: 16409093

理论计算性质

• Acid pKa: 14.717819
• 质子受体: 1
• 质子供体: 3
• LogD (pH = 5.5): 3.2582204
• LogD (pH = 7.4): 3.2582204
• Log P: 3.2582204
• 摩尔折射率: 91.5737 cm^3
• 极化性: 36.94591 Å^3
• 极化表面积: 60.68 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