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

• ChemBase ID: 119968
• Molecular Formular: C26H34N4O6
• Molecular Mass: 498.57136
• Monoisotopic Mass: 498.24783483
• SMILES: C(=O)(C(=O)O)O.c12c([nH]cc1)cccc2CNCCOC.c12c([nH]cc1)cccc2CNCCOC
• Canonical SMILES: OC(=O)C(=O)O.COCCNCc1cccc2c1cc[nH]2.COCCNCc1cccc2c1cc[nH]2
• InChI: InChI=1S/2C12H16N2O.C2H2O4/c2*1-15-8-7-13-9-10-3-2-4-12-11(10)5-6-14-12;3-1(4)2(5)6/h2*2-6,13-14H,7-9H2,1H3;(H,3,4)(H,5,6)
• InChIKey: FLGRKAQTTHXCME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162108160
• PubChem CID: 51051808

CALCULATED PROPERTIES

• Acid pKa: 16.341276
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5595272
• LogD (pH = 7.4): -0.33371553
• Log P: 1.5833812
• Molar Refractivity: 61.436 cm^3
• Polarizability: 25.169151 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 0,5 (COOH)2
• Classification: Derivatives & analogs of Natural Compounds