3-(4-chloro-1H-indol-1-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide

• ChemBase编号: 226074
• 分子式: C21H20ClN3O
• 平均质量: 365.856
• 单一同位素质量: 365.12948996
• SMILES: c12ccn(c1cccc2Cl)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCn1ccc2c1cccc2Cl)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H20ClN3O/c22-18-5-3-7-20-17(18)9-12-25(20)13-10-21(26)23-11-8-15-14-24-19-6-2-1-4-16(15)19/h1-7,9,12,14,24H,8,10-11,13H2,(H,23,26)
• InChIKey: GWWHEZVOICALJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-indol-1-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(4-chloroindol-1-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide

登记号

• PubChem SID: 164281984
• PubChem CID: 71692053

理论计算性质

• Log P: 4.1433544
• 摩尔折射率: 104.803 cm^3
• 极化性: 42.66398 Å^3
• 极化表面积: 49.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.319776
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 4.1433544
• LogD (pH = 7.4): 4.1433544

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds