[2-(1H-indol-3-yl)ethyl][(3-methylphenyl)methyl]amine; oxalic acid

• ChemBase ID: 11095
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: [nH]1cc(c2c1cccc2)CCNCc1cc(ccc1)C.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.Cc1cccc(c1)CNCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H20N2.C2H2O4/c1-14-5-4-6-15(11-14)12-19-10-9-16-13-20-18-8-3-2-7-17(16)18;3-1(4)2(5)6/h2-8,11,13,19-20H,9-10,12H2,1H3;(H,3,4)(H,5,6)
• InChIKey: FDMJALUNIGDJSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-indol-3-yl)ethyl][(3-methylphenyl)methyl]amine; oxalic acid
• IUPAC Traditional name: [2-(1H-indol-3-yl)ethyl][(3-methylphenyl)methyl]amine; oxalic acid
• Synonyms: [2-(1H-Indol-3-yl)-ethyl]-(3-methyl-benzyl)-amine oxalate

Database IDs

• MDL Number: MFCD06800802
• PubChem SID: 160974402
• PubChem CID: 24746835

CALCULATED PROPERTIES

• Acid pKa: 17.167559
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.9346522
• LogD (pH = 7.4): 1.5860763
• Log P: 4.1569123
• Molar Refractivity: 84.8013 cm^3
• Polarizability: 34.027897 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false