2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-4-methoxy-6-phenylbenzen-1-olate

• ChemBase编号: 4880
• 分子式: C22H19N3O2
• 平均质量: 357.40516
• 单一同位素质量: 357.14772686
• SMILES: c1(ccc2c(c1)cc([nH]2)c1cc(OC)cc(c1[O-])c1ccccc1)C(=[NH2+])N
• Canonical SMILES: COc1cc(c2cc3c([nH]2)ccc(c3)C(=[NH2+])N)c(c(c1)c1ccccc1)[O-]
• InChI: InChI=1S/C22H19N3O2/c1-27-16-11-17(13-5-3-2-4-6-13)21(26)18(12-16)20-10-15-9-14(22(23)24)7-8-19(15)25-20/h2-12,25-26H,1H3,(H3,23,24)
• InChIKey: MINVOLKUPZPDNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-4-methoxy-6-phenylbenzen-1-olate
• IUPAC传统名: 2-{5-[amino(iminio)methyl]-1H-indol-2-yl}-4-methoxy-6-phenylbenzenolate
• 别名: 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1'-BIPHENYL-2-OLATE

登记号

• PubChem SID: 99443700; 160968312
• PubChem CID: 447492

理论计算性质

JChem

• Acid pKa: 9.351844
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3374622
• LogD (pH = 7.4): 1.6954935
• Log P: 3.3028953
• 摩尔折射率: 128.7613 cm^3
• 极化性: 44.416298 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.44
• LOG S: -6.17
• 溶解度: 2.78e-04 g/l

详细说明

DrugBank - DB07229

Drug information: experimental