bis((2H-1,3-benzodioxol-5-ylmethyl)(1H-indol-4-ylmethyl)amine); oxalic acid

• ChemBase ID: 119960
• Molecular Formular: C36H34N4O8
• Molecular Mass: 650.67716
• Monoisotopic Mass: 650.23766407
• SMILES: C(=O)(C(=O)O)O.c12c([nH]cc1)cccc2CNCc1cc2c(OCO2)cc1.c12c([nH]cc1)cccc2CNCc1cc2c(OCO2)cc1
• Canonical SMILES: N(Cc1cccc2c1cc[nH]2)Cc1ccc2c(c1)OCO2.N(Cc1cccc2c1cc[nH]2)Cc1ccc2c(c1)OCO2.OC(=O)C(=O)O
• InChI: InChI=1S/2C17H16N2O2.C2H2O4/c2*1-2-13(14-6-7-19-15(14)3-1)10-18-9-12-4-5-16-17(8-12)21-11-20-16;3-1(4)2(5)6/h2*1-8,18-19H,9-11H2;(H,3,4)(H,5,6)
• InChIKey: DXFOSUZWMMCOGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((2H-1,3-benzodioxol-5-ylmethyl)(1H-indol-4-ylmethyl)amine); oxalic acid
• IUPAC Traditional name: bis((2H-1,3-benzodioxol-5-ylmethyl)(1H-indol-4-ylmethyl)amine); oxalic acid
• Synonyms: N-((1H-indol-4-yl)methyl)-1-(benzo[d][1,3]dioxol-5-yl)methanamine hemioxalate

Database IDs

• PubChem SID: 162108044
• PubChem CID: 51051806

CALCULATED PROPERTIES

• Acid pKa: 16.341257
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.102346346
• LogD (pH = 7.4): 1.293528
• Log P: 2.978063
• Molar Refractivity: 80.772 cm^3
• Polarizability: 32.826202 Å^3
• Polar Surface Area: 46.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 0,5 (COOH)2