N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methyl-1H-indole-5-carboxamide

• ChemBase编号: 223135
• 分子式: C20H18ClN3O
• 平均质量: 351.82942
• 单一同位素质量: 351.11383989
• SMILES: n1(c2c(cc1)cc(C(=O)NCCc1c3c([nH]c1)ccc(c3)Cl)cc2)C
• Canonical SMILES: Clc1ccc2c(c1)c(CCNC(=O)c1ccc3c(c1)ccn3C)c[nH]2
• InChI: InChI=1S/C20H18ClN3O/c1-24-9-7-13-10-14(2-5-19(13)24)20(25)22-8-6-15-12-23-18-4-3-16(21)11-17(15)18/h2-5,7,9-12,23H,6,8H2,1H3,(H,22,25)
• InChIKey: QYQQLAQWVPRQRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methyl-1H-indole-5-carboxamide
• IUPAC传统名: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methylindole-5-carboxamide

登记号

• PubChem SID: 164279045
• PubChem CID: 45490719

理论计算性质

• Acid pKa: 14.947547
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 4.085941
• LogD (pH = 7.4): 4.0859413
• Log P: 4.0859413
• 摩尔折射率: 101.2752 cm^3
• 极化性: 40.499626 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