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

• ChemBase ID: 198793
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: [nH]1cc(c2c1cccc2)CCNCc1c(c(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1O)CNCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H20N2O2/c1-22-17-8-4-5-14(18(17)21)11-19-10-9-13-12-20-16-7-3-2-6-15(13)16/h2-8,12,19-21H,9-11H2,1H3
• InChIKey: YJMVVJBOWQPEEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-6-methoxyphenol
• IUPAC Traditional name: 2-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-6-methoxyphenol

Database IDs

• PubChem SID: 164254703
• PubChem CID: 1753537

CALCULATED PROPERTIES

• Acid pKa: 8.569971
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.0030254123
• LogD (pH = 7.4): 0.9968828
• Log P: 2.1000855
• Molar Refractivity: 88.2042 cm^3
• Polarizability: 35.26344 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds