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

• ChemBase ID: 120017
• Molecular Formular: C30H42N4O6
• Molecular Mass: 554.67768
• Monoisotopic Mass: 554.31043508
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)CNCC(C)C.c1(c2c([nH]c1)ccc(c2)OC)CNCC(C)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1ccc2c(c1)c(CNCC(C)C)c[nH]2.COc1ccc2c(c1)c(CNCC(C)C)c[nH]2
• InChI: InChI=1S/2C14H20N2O.C2H2O4/c2*1-10(2)7-15-8-11-9-16-14-5-4-12(17-3)6-13(11)14;3-1(4)2(5)6/h2*4-6,9-10,15-16H,7-8H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: ATJCETRNAOXMMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214370
• PubChem CID: 51051813

CALCULATED PROPERTIES

• Acid pKa: 16.304533
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.5110275
• LogD (pH = 7.4): 0.03121302
• Log P: 2.7169886
• Molar Refractivity: 70.5999 cm^3
• Polarizability: 28.84554 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 0,5 (COOH)2