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

• ChemBase ID: 119918
• Molecular Formular: C32H34N4O8
• Molecular Mass: 602.63436
• Monoisotopic Mass: 602.23766407
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)CNCc1occc1.c1(c2c([nH]c1)ccc(c2)OC)CNCc1occc1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1ccc2c(c1)c(CNCc1ccco1)c[nH]2.COc1ccc2c(c1)c(CNCc1ccco1)c[nH]2
• InChI: InChI=1S/2C15H16N2O2.C2H2O4/c2*1-18-12-4-5-15-14(7-12)11(9-17-15)8-16-10-13-3-2-6-19-13;3-1(4)2(5)6/h2*2-7,9,16-17H,8,10H2,1H3;(H,3,4)(H,5,6)
• InChIKey: FGKGBOQZBFZPKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162108154
• PubChem CID: 51051802

CALCULATED PROPERTIES

• Acid pKa: 16.304388
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.19767237
• LogD (pH = 7.4): 1.5361967
• Log P: 2.257405
• Molar Refractivity: 73.8592 cm^3
• Polarizability: 29.727737 Å^3
• Polar Surface Area: 50.19 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