Metabolomics Structure Database

 
MW REGNO: 67429
Common Name:Bisindolylmaleimide i
Systematic Name:3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
RefMet Name:Bisindolylmaleimide i
Synonyms:GF 109203X; Go 6850; GF109203X; GF-109203X [PubChem Synonyms]
Exact Mass:
412.1899 (neutral)    Calculate m/z:
Formula:C25H24N4O2
InChIKey:QMGUOJYZJKLOLH-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Indoles and derivatives [C0000211]
ClassyFire subclass:N-alkylindoles [C0004197]
ClassyFire direct parent:N-alkylindoles [C0004197]
SMILES:CN(C)CCC[n]1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc12
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:2396
CHEBI ID:229916
HMDB ID:HMDB0249269
KEGG ID:C11238
Plant Metabolite Hub(Pmhub):MS000022183

Calculated physicochemical properties (?):

Heavy Atoms: 31  
Rings: 5  
Aromatic Rings: 4  
Rotatable Bonds: 6  
van der Waals Molecular volume: 368.20 Å3 molecule-1  
Toplogical Polar Sufrace Area: 70.13 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 4  
logP: 3.77  
Molar Refractivity: 123.79  
Fraction sp3 Carbons: 0.20  
sp3 Carbons: 5  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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