5-methoxy-3-[(E)-2-nitroethenyl]-1H-indole

• ChemBase编号: 130655
• 分子式: C11H10N2O3
• 平均质量: 218.2087
• 单一同位素质量: 218.06914219
• SMILES: COc1ccc2c(c1)c(c[nH]2)/C=C/[N+](=O)[O-]
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)/C=C/[N+](=O)[O-]
• InChI: InChI=1S/C11H10N2O3/c1-16-9-2-3-11-10(6-9)8(7-12-11)4-5-13(14)15/h2-7,12H,1H3/b5-4+
• InChIKey: NAIAZIKEFZGLDL-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-[(E)-2-nitroethenyl]-1H-indole
• IUPAC传统名: 5-methoxy-3-[(E)-2-nitroethenyl]-1H-indole
• 别名: 5-甲氧基-3-(2-硝基乙烯基)吲哚; 5-Methoxy-3-(2′-nitroethenyl)indole; NSC 88875; 5-Methoxy-3-(2-nitrovinyl)indole

登记号

• CAS号: 61675-19-2
• MDL号: MFCD00047180
• PubChem SID: 162224933; 24896594
• PubChem CID: 5869315

理论计算性质

• Acid pKa: 16.02003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0684388
• LogD (pH = 7.4): 2.0684388
• Log P: 2.0684388
• 摩尔折射率: 59.598 cm^3
• 极化性: 23.457043 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3

详细说明

Sigma Aldrich - M2014

Application
Reactant for preparation of:
• Inhibitors of mitogen activated protein kinase-activated protein kinase 2 (MK-2)1
• Indole lipoic acid derivatives as antioxidants effective against lipid peroxidation2
• Indole ethylamine derivatives as melatonin analogs3