bis((1H-indol-4-ylmethyl)(2-phenylethyl)amine); oxalic acid

• ChemBase ID: 119959
• Molecular Formular: C36H38N4O4
• Molecular Mass: 590.71132
• Monoisotopic Mass: 590.28930572
• SMILES: C(=O)(C(=O)O)O.c12c([nH]cc1)cccc2CNCCc1ccccc1.c12c([nH]cc1)cccc2CNCCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCNCc1cccc2c1cc[nH]2.c1ccc(cc1)CCNCc1cccc2c1cc[nH]2.OC(=O)C(=O)O
• InChI: InChI=1S/2C17H18N2.C2H2O4/c2*1-2-5-14(6-3-1)9-11-18-13-15-7-4-8-17-16(15)10-12-19-17;3-1(4)2(5)6/h2*1-8,10,12,18-19H,9,11,13H2;(H,3,4)(H,5,6)
• InChIKey: UQPVRVNJQUGBJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((1H-indol-4-ylmethyl)(2-phenylethyl)amine); oxalic acid
• IUPAC Traditional name: bis((1H-indol-4-ylmethyl)(2-phenylethyl)amine); oxalic acid
• Synonyms: N-((1H-indol-4-yl)methyl)-2-phenylethanamine hemioxalate

Database IDs

• PubChem SID: 162108158
• PubChem CID: 51051805

CALCULATED PROPERTIES

• Acid pKa: 16.341278
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.41957283
• LogD (pH = 7.4): 1.0424126
• Log P: 3.643491
• Molar Refractivity: 79.7601 cm^3
• Polarizability: 32.26594 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
• Classification: Derivatives & analogs of Natural Compounds