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

• ChemBase编号: 218880
• 分子式: C19H17N3O
• 平均质量: 303.35778
• 单一同位素质量: 303.13716218
• SMILES: c1(c[nH]c2c1cccc2)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H17N3O/c23-19(16-12-22-18-8-4-2-6-15(16)18)20-10-9-13-11-21-17-7-3-1-5-14(13)17/h1-8,11-12,21-22H,9-10H2,(H,20,23)
• InChIKey: RBSMHPYJLIDGGJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274790
• PubChem CID: 12083383

理论计算性质

• Acid pKa: 12.418502
• 质子受体: 1
• 质子供体: 3
• LogD (pH = 5.5): 3.2582204
• LogD (pH = 7.4): 3.2582164
• Log P: 3.2582204
• 摩尔折射率: 91.5737 cm^3
• 极化性: 36.950912 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