bis((1H-indol-5-ylmethyl)(2-phenylethyl)amine); oxalic acid

• ChemBase ID: 120043
• Molecular Formular: C36H38N4O4
• Molecular Mass: 590.71132
• Monoisotopic Mass: 590.28930572
• SMILES: C(=O)(C(=O)O)O.c12c([nH]cc1)ccc(c2)CNCCc1ccccc1.c12c([nH]cc1)ccc(c2)CNCCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCNCc1ccc2c(c1)cc[nH]2.c1ccc(cc1)CCNCc1ccc2c(c1)cc[nH]2.OC(=O)C(=O)O
• InChI: InChI=1S/2C17H18N2.C2H2O4/c2*1-2-4-14(5-3-1)8-10-18-13-15-6-7-17-16(12-15)9-11-19-17;3-1(4)2(5)6/h2*1-7,9,11-12,18-19H,8,10,13H2;(H,3,4)(H,5,6)
• InChIKey: FIKKEBJZNVBGQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((1H-indol-5-ylmethyl)(2-phenylethyl)amine); oxalic acid
• IUPAC Traditional name: bis((1H-indol-5-ylmethyl)(2-phenylethyl)amine); oxalic acid
• Synonyms: N-((1H-indol-5-yl)methyl)-2-phenylethanamine hemioxalate

Database IDs

• PubChem SID: 162214396
• PubChem CID: 51051815

CALCULATED PROPERTIES

• Acid pKa: 16.40857
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.4305375
• LogD (pH = 7.4): 1.2131432
• Log P: 3.643491
• Molar Refractivity: 79.7601 cm^3
• Polarizability: 32.2651 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 0,5 (COOH)2