[2-(1H-indol-3-yl)ethyl][(2,4,5-trimethoxyphenyl)methyl]amine hydrochloride

• ChemBase ID: 213359
• Molecular Formular: C20H25ClN2O3
• Molecular Mass: 376.8771
• Monoisotopic Mass: 376.15537035
• SMILES: [nH]1cc(c2c1cccc2)CCNCc1c(cc(c(c1)OC)OC)OC.Cl
• Canonical SMILES: COc1cc(OC)c(cc1CNCCc1c[nH]c2c1cccc2)OC.Cl
• InChI: InChI=1S/C20H24N2O3.ClH/c1-23-18-11-20(25-3)19(24-2)10-15(18)12-21-9-8-14-13-22-17-7-5-4-6-16(14)17;/h4-7,10-11,13,21-22H,8-9,12H2,1-3H3;1H
• InChIKey: SHLXTUFEXDUCNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-indol-3-yl)ethyl][(2,4,5-trimethoxyphenyl)methyl]amine hydrochloride
• IUPAC Traditional name: [2-(1H-indol-3-yl)ethyl][(2,4,5-trimethoxyphenyl)methyl]amine hydrochloride

Database IDs

• PubChem SID: 164269269
• PubChem CID: 17295837

CALCULATED PROPERTIES

• Acid pKa: 17.167559
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.05565954
• LogD (pH = 7.4): 1.3697451
• Log P: 3.1704772
• Molar Refractivity: 99.1497 cm^3
• Polarizability: 39.671246 Å^3
• Polar Surface Area: 55.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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