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162214398 molecular structure
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bis((1H-indol-5-ylmethyl)(2-methoxyethyl)amine); oxalic acid

ChemBase ID: 120045
Molecular Formular: C26H34N4O6
Molecular Mass: 498.57136
Monoisotopic Mass: 498.24783483
SMILES and InChIs

SMILES:
C(=O)(C(=O)O)O.c12c([nH]cc1)ccc(c2)CNCCOC.c12c([nH]cc1)ccc(c2)CNCCOC
Canonical SMILES:
OC(=O)C(=O)O.COCCNCc1ccc2c(c1)cc[nH]2.COCCNCc1ccc2c(c1)cc[nH]2
InChI:
InChI=1S/2C12H16N2O.C2H2O4/c2*1-15-7-6-13-9-10-2-3-12-11(8-10)4-5-14-12;3-1(4)2(5)6/h2*2-5,8,13-14H,6-7,9H2,1H3;(H,3,4)(H,5,6)
InChIKey:
KVTRMKUZUZEMHU-UHFFFAOYSA-N

Cite this record

CBID:120045 http://www.chembase.cn/molecule-120045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis((1H-indol-5-ylmethyl)(2-methoxyethyl)amine); oxalic acid
IUPAC Traditional name
bis((1H-indol-5-ylmethyl)(2-methoxyethyl)amine); oxalic acid
Synonyms
N-((1H-indol-5-yl)methyl)-2-methoxyethanamine hemioxalate
PubChem SID
162214398
PubChem CID
51051817

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
InterBioScreen
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Data Source Data ID
PubChem 51051817 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.408567  H Acceptors
H Donor LogD (pH = 5.5) -1.5071526 
LogD (pH = 7.4) -0.13303204  Log P 1.5833812 
Molar Refractivity 61.436 cm3 Polarizability 25.168331 Å3
Polar Surface Area 37.05 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Salt Data
0,5 (COOH)2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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