3-{[2-(1H-indol-3-ylmethylidene)hydrazin-1-ylidene]methyl}-1H-indole

• ChemBase编号: 108739
• 分子式: C18H14N4
• 平均质量: 286.33056
• 单一同位素质量: 286.12184647
• SMILES: [nH]1cc(/C=N/N=C/c2c[nH]c3c2cccc3)c2c1cccc2
• Canonical SMILES: N(=C\c1c[nH]c2c1cccc2)/N=C/c1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H14N4/c1-3-7-17-15(5-1)13(9-19-17)11-21-22-12-14-10-20-18-8-4-2-6-16(14)18/h1-12,19-20H
• InChIKey: OUAMYDYQMNKPLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(1H-indol-3-ylmethylidene)hydrazin-1-ylidene]methyl}-1H-indole
• IUPAC传统名: 3-{[2-(1H-indol-3-ylmethylidene)hydrazin-1-ylidene]methyl}-1H-indole
• 别名: INDOLE-3-ALDEHYDE AZINE

登记号

• PubChem SID: 162106216
• PubChem CID: 25021792

理论计算性质

• Acid pKa: 14.473302
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6377823
• LogD (pH = 7.4): 3.6377823
• Log P: 3.6377823
• 摩尔折射率: 89.9712 cm^3
• 极化性: 35.60224 Å^3
• 极化表面积: 56.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05208558

MP Biomedicals Rare Chemical collection