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

• ChemBase ID: 211877
• Molecular Formular: C20H24ClN3O3
• Molecular Mass: 389.87586
• Monoisotopic Mass: 389.15061932
• SMILES: [nH]1cc(c2c1cccc2)CCNCc1cc(c(OCC(=O)N)cc1)OC.Cl
• Canonical SMILES: COc1cc(CNCCc2c[nH]c3c2cccc3)ccc1OCC(=O)N.Cl
• InChI: InChI=1S/C20H23N3O3.ClH/c1-25-19-10-14(6-7-18(19)26-13-20(21)24)11-22-9-8-15-12-23-17-5-3-2-4-16(15)17;/h2-7,10,12,22-23H,8-9,11,13H2,1H3,(H2,21,24);1H
• InChIKey: GUGCEWWVIFVDCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267787
• PubChem CID: 2996854

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.25835
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2060579
• LogD (pH = 7.4): -0.3402149
• Log P: 1.9991891
• Molar Refractivity: 100.5933 cm^3
• Polarizability: 40.18798 Å^3
• Polar Surface Area: 89.37 Å^2
• Rotatable Bonds: 9

PROPERTIES

Product Information

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