bis([(5-methoxy-1H-indol-3-yl)methyl](2-methoxyethyl)amine); oxalic acid

• ChemBase ID: 119905
• Molecular Formular: C28H38N4O8
• Molecular Mass: 558.62332
• Monoisotopic Mass: 558.2689642
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)CNCCOC.c1(c2c([nH]c1)ccc(c2)OC)CNCCOC.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COCCNCc1c[nH]c2c1cc(OC)cc2.COCCNCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/2C13H18N2O2.C2H2O4/c2*1-16-6-5-14-8-10-9-15-13-4-3-11(17-2)7-12(10)13;3-1(4)2(5)6/h2*3-4,7,9,14-15H,5-6,8H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: JASCYQYPPVQDLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis([(5-methoxy-1H-indol-3-yl)methyl](2-methoxyethyl)amine); oxalic acid
• IUPAC Traditional name: bis([(5-methoxy-1H-indol-3-yl)methyl](2-methoxyethyl)amine); oxalic acid
• Synonyms: 2-methoxy-N-((5-methoxy-1H-indol-3-yl)methyl)ethanamine hemioxalate

Database IDs

• PubChem SID: 162108026
• PubChem CID: 51051799

CALCULATED PROPERTIES

• Acid pKa: 16.304516
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7015586
• LogD (pH = 7.4): -0.42360824
• Log P: 1.4257098
• Molar Refractivity: 67.8992 cm^3
• Polarizability: 27.64865 Å^3
• Polar Surface Area: 46.28 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 1/2 oxalate