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

C28H24F4N4O5S — CID 175407650

IUPAC[4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate
SMILESCc1c(NC(=O)Nc2ccc(SC(F)(F)F)cc2)c2cc(F)ccc2n1C(=O)OOC(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C28H24F4N4O5S/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)
InChIKeyFIXGLSASJBYCIR-UHFFFAOYSA-N
MW604.58 g/mol
LogP7.16
Rot. Bonds6

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

[4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate (PubChem CID 175407650) has the molecular formula C28H24F4N4O5S and a molecular weight of 604.58 g/mol. Its IUPAC name is [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate.

Molecular Properties

Compound Name[4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate
PubChem CID175407650
Molecular FormulaC28H24F4N4O5S
Molecular Weight604.58 g/mol
Exact Mass604.14
IUPAC Name[4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate
SMILESCc1c(NC(=O)Nc2ccc(SC(F)(F)F)cc2)c2cc(F)ccc2n1C(=O)OOC(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C28H24F4N4O5S/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)
InChIKeyFIXGLSASJBYCIR-UHFFFAOYSA-N
XLogP7.16
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.58
LogP ≤ 57.16
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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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?
The IUPAC name of [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate (CID 175407650) is [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate.
What is the SMILES notation for [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate?
The canonical SMILES for [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate is Cc1c(NC(=O)Nc2ccc(SC(F)(F)F)cc2)c2cc(F)ccc2n1C(=O)OOC(=O)c1ccc(CN(C)C)cc1.
What is the InChIKey of [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate?
The InChIKey is FIXGLSASJBYCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N4O5S/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).
What are the key properties of [4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate?
[4-[(dimethylamino)methyl]benzoyl] 5-fluoro-2-methyl-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carboperoxoate has a molecular weight of 604.58 g/mol, XLogP of 7.16, 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 is sourced from PubChem (CID 175407650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).