3-{2-[ethyl(methyl)amino](2H4)ethyl}-1H-indol-4-ol

• ChemBase编号: 170227
• 分子式: C13H18N2O
• 平均质量: 218.29482
• 单一同位素质量: 218.14191321
• SMILES: c1ccc2c(c1O)c(c[nH]2)CCN(CC)C
• Canonical SMILES: CCN(CCc1c[nH]c2c1c(O)ccc2)C
• InChI: InChI=1S/C13H18N2O/c1-3-15(2)8-7-10-9-14-11-5-4-6-12(16)13(10)11/h4-6,9,14,16H,3,7-8H2,1-2H3
• InChIKey: ORWQBKPSGDRPPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[ethyl(methyl)amino](^2H₄)ethyl}-1H-indol-4-ol
• IUPAC传统名: 3-{2-[ethyl(methyl)amino](^2H₄)ethyl}-1H-indol-4-ol
• 别名: 3-[2-(Ethylmethylamino)ethyl-d4]-1H-indol-4-ol; 4-HO-MET-d4; 4-Hydroxy-N-methyl-N-ethyltryptamine-d4

登记号

• PubChem SID: 164226137
• PubChem CID: 71748878

理论计算性质

• Acid pKa: 9.029013
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.0718985
• LogD (pH = 7.4): 0.043166645
• Log P: 1.3383409
• 摩尔折射率: 67.1717 cm^3
• 极化性: 26.929663 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H825517

Labelled 4-Hydroxy-N-methyl-N-ethyltryptamine (4-HO-MET), a hallucinogenic tryptamine.

参考文献

• Cheng, S. et al.: Dulix. Zaz., 23, 108 (2009)
• Clare, B.W.: J. Mol. Struc. THEOCHEM, 712, 143 (2009)