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

• ChemBase ID: 11108
• Molecular Formular: C19H19FN2O4
• Molecular Mass: 358.3635632
• Monoisotopic Mass: 358.13288532
• SMILES: [nH]1cc(c2c1cccc2)CCNCc1cc(F)ccc1.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.Fc1cccc(c1)CNCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H17FN2.C2H2O4/c18-15-5-3-4-13(10-15)11-19-9-8-14-12-20-17-7-2-1-6-16(14)17;3-1(4)2(5)6/h1-7,10,12,19-20H,8-9,11H2;(H,3,4)(H,5,6)
• InChIKey: TVRKXYKOMSLCBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06800720
• PubChem SID: 160974415
• PubChem CID: 23724318

CALCULATED PROPERTIES

• Acid pKa: 17.167559
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.5834677
• LogD (pH = 7.4): 1.4731122
• Log P: 3.786193
• Molar Refractivity: 79.9765 cm^3
• Polarizability: 31.788237 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