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

• ChemBase ID: 221303
• Molecular Formular: C19H23ClN2O2
• Molecular Mass: 346.85112
• Monoisotopic Mass: 346.14480567
• SMILES: [nH]1cc(c2c1cccc2)CCNCc1ccc(cc1)OCCO.Cl
• Canonical SMILES: OCCOc1ccc(cc1)CNCCc1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C19H22N2O2.ClH/c22-11-12-23-17-7-5-15(6-8-17)13-20-10-9-16-14-21-19-4-2-1-3-18(16)19;/h1-8,14,20-22H,9-13H2;1H
• InChIKey: XOWJOYLYSGXMKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277213
• PubChem CID: 17213287

CALCULATED PROPERTIES

• Acid pKa: 15.098456
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.4199898
• LogD (pH = 7.4): 0.32804987
• Log P: 2.7957177
• Molar Refractivity: 92.5156 cm^3
• Polarizability: 37.12424 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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