2-(1-{[2-(1H-indol-3-yl)ethyl]amino}ethylidene)-2,3-dihydro-1H-indene-1,3-dione

• ChemBase编号: 74609
• 分子式: C21H18N2O2
• 平均质量: 330.37982
• 单一同位素质量: 330.13682783
• SMILES: [nH]1cc(c2c1cccc2)CCN/C(=C/1\C(=O)c2c(cccc2)C1=O)/C
• Canonical SMILES: C/C(=C/1\C(=O)c2c(C1=O)cccc2)/NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H18N2O2/c1-13(19-20(24)16-7-2-3-8-17(16)21(19)25)22-11-10-14-12-23-18-9-5-4-6-15(14)18/h2-9,12,22-23H,10-11H2,1H3
• InChIKey: MITKBTGQXPVUEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(1H-indol-3-yl)ethyl]amino}ethylidene)-2,3-dihydro-1H-indene-1,3-dione
• IUPAC传统名: 2-(1-{[2-(1H-indol-3-yl)ethyl]amino}ethylidene)indene-1,3-dione
• 别名: 2-{[(2-indol-3-ylethyl)amino]ethylidene}indane-1,3-dione

登记号

• MDL号: MFCD00171209
• PubChem SID: 162039528
• PubChem CID: 743118

理论计算性质

• Acid pKa: 17.163282
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0445995
• LogD (pH = 7.4): 3.0446448
• Log P: 3.0446453
• 摩尔折射率: 99.6249 cm^3
• 极化性: 38.236214 Å^3
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true