Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43657
Common Name:	Sertindole
Systematic Name:	1-(2-{4-[5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl]piperidin-1-yl}ethyl)imidazolidin-2-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	440.1779 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C24H26ClFN4O
InChIKey:	GZKLJWGUPQBVJQ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyrroles [C0000090]
ClassyFire subclass:	Substituted pyrroles [C0002257]
ClassyFire direct parent:	Phenylpyrroles [C0002334]
SMILES:	c1cc2c(cc1Cl)c(cn2c1ccc(cc1)F)C1CCN(CC1)CCN1CCNC1=O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	60149
CHEBI ID:	9122
HMDB ID:	HMDB0015618
KEGG ID:	C07567
Chemspider ID:	54229
EPA CompTox DB:	DTXCID3028893
Plant Metabolite Hub(Pmhub):	MS000019592

Calculated physicochemical properties (?):

Heavy Atoms:	31
Rings:	5
Aromatic Rings:	3
Rotatable Bonds:	5
van der Waals Molecular volume:	382.21 Å3 molecule-1
Toplogical Polar Sufrace Area:	40.51 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	6.34
Molar Refractivity:	124.57
Fraction sp3 Carbons:	0.38
sp3 Carbons:	9

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