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

• ChemBase ID: 119917
• Molecular Formular: C38H42N4O6
• Molecular Mass: 650.76328
• Monoisotopic Mass: 650.31043508
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)CNCCc1ccccc1.c1(c2c([nH]c1)ccc(c2)OC)CNCCc1ccccc1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1ccc2c(c1)c(CNCCc1ccccc1)c[nH]2.COc1ccc2c(c1)c(CNCCc1ccccc1)c[nH]2
• InChI: InChI=1S/2C18H20N2O.C2H2O4/c2*1-21-16-7-8-18-17(11-16)15(13-20-18)12-19-10-9-14-5-3-2-4-6-14;3-1(4)2(5)6/h2*2-8,11,13,19-20H,9-10,12H2,1H3;(H,3,4)(H,5,6)
• InChIKey: CKZOSUWFRWUPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162108102
• PubChem CID: 51051801

CALCULATED PROPERTIES

• Acid pKa: 16.304533
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.26512015
• LogD (pH = 7.4): 0.9417335
• Log P: 3.4858196
• Molar Refractivity: 86.2233 cm^3
• Polarizability: 34.713715 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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