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

• ChemBase ID: 12647
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: c1cc2c(cc1)[nH]cc2CCNCc1ccccc1.O=C(C(=O)O)O
• Canonical SMILES: c1ccc(cc1)CNCCc1c[nH]c2c1cccc2.OC(=O)C(=O)O
• InChI: InChI=1S/C17H18N2.C2H2O4/c1-2-6-14(7-3-1)12-18-11-10-15-13-19-17-9-5-4-8-16(15)17;3-1(4)2(5)6/h1-9,13,18-19H,10-12H2;(H,3,4)(H,5,6)
• InChIKey: AAANLZJXSDORRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02622485
• PubChem SID: 160975954
• PubChem CID: 17367556

CALCULATED PROPERTIES

• Acid pKa: 17.167559
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.42259145
• LogD (pH = 7.4): 1.096063
• Log P: 3.643491
• Molar Refractivity: 79.7601 cm^3
• Polarizability: 32.26503 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