4-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-2,6-dimethoxyphenol

• ChemBase ID: 11491
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: [nH]1cc(c2c1cccc2)CCNCc1cc(c(c(c1)OC)O)OC
• Canonical SMILES: COc1cc(CNCCc2c[nH]c3c2cccc3)cc(c1O)OC
• InChI: InChI=1S/C19H22N2O3/c1-23-17-9-13(10-18(24-2)19(17)22)11-20-8-7-14-12-21-16-6-4-3-5-15(14)16/h3-6,9-10,12,20-22H,7-8,11H2,1-2H3
• InChIKey: JXAXKCRNYQFDAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-2,6-dimethoxyphenol
• IUPAC Traditional name: 4-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-2,6-dimethoxyphenol
• Synonyms: 4-{[2-(1H-Indol-3-yl)-ethylamino]-methyl}-2,6-dimethoxy-phenol

Database IDs

• CAS Number: 383149-12-0
• MDL Number: MFCD02107009
• PubChem SID: 160974798
• PubChem CID: 3141738

CALCULATED PROPERTIES

• Acid pKa: 8.96524
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.153732
• LogD (pH = 7.4): 0.90384585
• Log P: 2.1446912
• Molar Refractivity: 94.6674 cm^3
• Polarizability: 37.75426 Å^3
• Polar Surface Area: 66.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false