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

• ChemBase编号: 223140
• 分子式: C20H18ClN3O
• 平均质量: 351.82942
• 单一同位素质量: 351.11383989
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(CCNC(=O)c1cc3c(n1C)cccc3)c[nH]2
• InChI: InChI=1S/C20H18ClN3O/c1-24-18-5-3-2-4-13(18)10-19(24)20(25)22-9-8-14-12-23-17-7-6-15(21)11-16(14)17/h2-7,10-12,23H,8-9H2,1H3,(H,22,25)
• InChIKey: FYVDMKXKYWTORV-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-2-carboxamide
• IUPAC传统名: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methylindole-2-carboxamide

登记号

• PubChem SID: 164279050
• PubChem CID: 45490723

理论计算性质

• Acid pKa: 15.67036
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 4.0059423
• LogD (pH = 7.4): 4.0059423
• Log P: 4.0059423
• 摩尔折射率: 101.1527 cm^3
• 极化性: 40.507065 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