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

• ChemBase编号: 227836
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(n(c2c(c1)cccc2)CCOC)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COCCn1c(cc2c1cccc2)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N3O2/c1-27-13-12-25-20-9-5-2-6-16(20)14-21(25)22(26)23-11-10-17-15-24-19-8-4-3-7-18(17)19/h2-9,14-15,24H,10-13H2,1H3,(H,23,26)
• InChIKey: LFOWBFBGLMRIJH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283746
• PubChem CID: 71754954

理论计算性质

• Acid pKa: 15.696469
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.354922
• LogD (pH = 7.4): 3.354922
• Log P: 3.354922
• 摩尔折射率: 107.3914 cm^3
• 极化性: 43.04801 Å^3
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 7
• 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