[4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride

C28H25ClF4N4O5S — CID 175407649

IUPAC[4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride
SMILESCc1c(NC(=O)Nc2ccc(SC(F)(F)F)cc2)c2cc(F)ccc2n1C(=O)OOC(=O)c1ccc(CN(C)C)cc1.Cl
InChIInChI=1S/C28H24F4N4O5S.ClH/c1-16-24(34-26(38)33-20-9-11-21(12-10-20)42-28(30,31)32)22-14-19(29)8-13-23(22)36(16)27(39)41-40-25(37)18-6-4-17(5-7-18)15-35(2)3;/h4-14H,15H2,1-3H3,(H2,33,34,38);1H
InChIKeyZKZFJKFDIQTDLZ-UHFFFAOYSA-N
MW641.04 g/mol
LogP7.58
Rot. Bonds6

About [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride

[4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride (PubChem CID 175407649) has the molecular formula C28H25ClF4N4O5S and a molecular weight of 641.04 g/mol. Its IUPAC name is [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride.

Molecular Properties

Compound Name[4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride
PubChem CID175407649
Molecular FormulaC28H25ClF4N4O5S
Molecular Weight641.04 g/mol
Exact Mass640.12
IUPAC Name[4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride
SMILESCc1c(NC(=O)Nc2ccc(SC(F)(F)F)cc2)c2cc(F)ccc2n1C(=O)OOC(=O)c1ccc(CN(C)C)cc1.Cl
InChIInChI=1S/C28H24F4N4O5S.ClH/c1-16-24(34-26(38)33-20-9-11-21(12-10-20)42-28(30,31)32)22-14-19(29)8-13-23(22)36(16)27(39)41-40-25(37)18-6-4-17(5-7-18)15-35(2)3;/h4-14H,15H2,1-3H3,(H2,33,34,38);1H
InChIKeyZKZFJKFDIQTDLZ-UHFFFAOYSA-N
XLogP7.58
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.04
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-[2-[1-Hexyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid
CID 135400855
4-[3-(3-((3-fluoroanilinocarbonyl)hydrazono)-2-oxo-1-pentyl-2,3-dihydro-1H-indol-5-ylsulfanyl)propyl]benzoic acid
CID 135407437
4-[2-[3-[(4-Fluorophenyl)carbamoyldiazenyl]-1-heptyl-2-hydroxyindol-5-yl]sulfanylethyl]benzoic acid
CID 135414304
4-[2-[3-[(4-Fluorophenyl)carbamoyldiazenyl]-1-hexyl-2-hydroxyindol-5-yl]sulfanylethyl]benzoic acid
CID 135414527
4-[2-[1-Heptyl-2-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylethyl]benzoic acid
CID 135422361
4-[2-[1-Butyl-3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxyindol-5-yl]sulfanylethyl]benzoic acid
CID 135424290
4-{2-[3-((3-fluoroanilinocarbonyl)hydrazono)-2-oxo-1-pentyl-2,3-dihydro-1H-indol-5-ylsulfanyl]ethyl)benzoic acid
CID 135424293
4-[2-[3-[(4-Fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid
CID 135424335
4-[3-(3-((3-fluoroanilinocarbonyl)hydrazono)-2-oxo-1-propyl-2,3-dihydro-1H-indol-5-ylsulfanyl)propyl]benzoic acid
CID 135424717
4-[3-(3-((3-trifluoromethylanilinocarbonyl)hydrazono)-2-oxo-1-pentyl-2,3-dihydro-1H-indol-5-ylsulfanyl)propyl]benzoic acid
CID 135428054
4-[3-(3-((4-fluoroanilinocarbonyl)hydrazono)-2-oxo-1-propyl-2,3-dihydro-1H-indol-5-ylsulfanyl)propyl]benzoic acid
CID 135428211
4-[3-(3-((3-trifluoromethylanilinocarbonyl)hydrazono)-2-oxo-1-propyl-2,3-dihydro-1H-indol-5-ylsulfanyl)propyl]benzoic acid
CID 135428216

Frequently Asked Questions

What is the IUPAC name of [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride?
The IUPAC name of [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride (CID 175407649) is [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride.
What is the SMILES notation for [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride?
The canonical SMILES for [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride is Cc1c(NC(=O)Nc2ccc(SC(F)(F)F)cc2)c2cc(F)ccc2n1C(=O)OOC(=O)c1ccc(CN(C)C)cc1.Cl.
What is the InChIKey of [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride?
The InChIKey is ZKZFJKFDIQTDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N4O5S.ClH/c1-16-24(34-26(38)33-20-9-11-21(12-10-20)42-28(30,31)32)22-14-19(29)8-13-23(22)36(16)27(39)41-40-25(37)18-6-4-17(5-7-18)15-35(2)3;/h4-14H,15H2,1-3H3,(H2,33,34,38);1H.
What are the key properties of [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride?
[4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride has a molecular weight of 641.04 g/mol, XLogP of 7.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate;hydrochloride is sourced from PubChem (CID 175407649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).