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

• ChemBase ID: 12773
• Molecular Formular: C19H19FN2O4
• Molecular Mass: 358.3635632
• Monoisotopic Mass: 358.13288532
• SMILES: c1cccc2c1[nH]cc2CCNCc1ccccc1F.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.Fc1ccccc1CNCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H17FN2.C2H2O4/c18-16-7-3-1-5-14(16)11-19-10-9-13-12-20-17-8-4-2-6-15(13)17;3-1(4)2(5)6/h1-8,12,19-20H,9-11H2;(H,3,4)(H,5,6)
• InChIKey: BERGYHJLDUPPKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02622942
• PubChem SID: 160976080
• PubChem CID: 17367857

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 17.167559
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.6557597
• LogD (pH = 7.4): 1.9238199
• Log P: 3.786193
• Molar Refractivity: 79.9765 cm^3
• Polarizability: 31.7881 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 6

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false