2-[4-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-2-methoxyphenoxy]ethan-1-ol hydrochloride

• ChemBase ID: 219819
• Molecular Formular: C20H25ClN2O3
• Molecular Mass: 376.8771
• Monoisotopic Mass: 376.15537035
• SMILES: [nH]1cc(c2c1cccc2)CCNCc1cc(c(cc1)OCCO)OC.Cl
• Canonical SMILES: OCCOc1ccc(cc1OC)CNCCc1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C20H24N2O3.ClH/c1-24-20-12-15(6-7-19(20)25-11-10-23)13-21-9-8-16-14-22-18-5-3-2-4-17(16)18;/h2-7,12,14,21-23H,8-11,13H2,1H3;1H
• InChIKey: QJCXNXYBPYJWPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-2-methoxyphenoxy]ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-[4-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-2-methoxyphenoxy]ethanol hydrochloride

Database IDs

• PubChem SID: 164275729
• PubChem CID: 17213177

CALCULATED PROPERTIES

• Acid pKa: 15.098275
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5674989
• LogD (pH = 7.4): 0.29542956
• Log P: 2.6380465
• Molar Refractivity: 98.9788 cm^3
• Polarizability: 39.613617 Å^3
• Polar Surface Area: 66.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds