[2-(1H-indol-3-yl)ethyl]({[4-(methylsulfanyl)phenyl]methyl})amine

• ChemBase ID: 310857
• Molecular Formular: C18H20N2S
• Molecular Mass: 296.4298
• Monoisotopic Mass: 296.13471965
• SMILES: [nH]1cc(c2c1cccc2)CCNCc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CNCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H20N2S/c1-21-16-8-6-14(7-9-16)12-19-11-10-15-13-20-18-5-3-2-4-17(15)18/h2-9,13,19-20H,10-12H2,1H3
• InChIKey: SVDSFWZJWCZRAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-indol-3-yl)ethyl]({[4-(methylsulfanyl)phenyl]methyl})amine
• IUPAC Traditional name: [2-(1H-indol-3-yl)ethyl]({[4-(methylsulfanyl)phenyl]methyl})amine
• Synonyms: 2-(1H-indol-3-yl)-N-[4-(methylthio)benzyl]ethanamine

Database IDs

• CAS Number: 355382-72-8
• MDL Number: MFCD01135711

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.055447
• LogD (pH = 7.4): 1.796161
• Log P: 4.271708
• Molar Refractivity: 92.519 cm^3
• Polarizability: 37.11677 Å^3
• Polar Surface Area: 27.82 Å^2