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162214396 molecular structure
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bis((1H-indol-5-ylmethyl)(2-phenylethyl)amine); oxalic acid

ChemBase ID: 120043
Molecular Formular: C36H38N4O4
Molecular Mass: 590.71132
Monoisotopic Mass: 590.28930572
SMILES and InChIs

SMILES:
C(=O)(C(=O)O)O.c12c([nH]cc1)ccc(c2)CNCCc1ccccc1.c12c([nH]cc1)ccc(c2)CNCCc1ccccc1
Canonical SMILES:
c1ccc(cc1)CCNCc1ccc2c(c1)cc[nH]2.c1ccc(cc1)CCNCc1ccc2c(c1)cc[nH]2.OC(=O)C(=O)O
InChI:
InChI=1S/2C17H18N2.C2H2O4/c2*1-2-4-14(5-3-1)8-10-18-13-15-6-7-17-16(12-15)9-11-19-17;3-1(4)2(5)6/h2*1-7,9,11-12,18-19H,8,10,13H2;(H,3,4)(H,5,6)
InChIKey:
FIKKEBJZNVBGQT-UHFFFAOYSA-N

Cite this record

CBID:120043 http://www.chembase.cn/molecule-120043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis((1H-indol-5-ylmethyl)(2-phenylethyl)amine); oxalic acid
IUPAC Traditional name
bis((1H-indol-5-ylmethyl)(2-phenylethyl)amine); oxalic acid
Synonyms
N-((1H-indol-5-yl)methyl)-2-phenylethanamine hemioxalate
PubChem SID
162214396
PubChem CID
51051815

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 51051815 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.40857  H Acceptors
H Donor LogD (pH = 5.5) 0.4305375 
LogD (pH = 7.4) 1.2131432  Log P 3.643491 
Molar Refractivity 79.7601 cm3 Polarizability 32.2651 Å3
Polar Surface Area 27.82 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

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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