[(E)-(2-oxo-1H-indol-3-ylidene)-phenylmethyl] trifluoromethanesulfonate

C16H10F3NO4S — CID 102581847

IUPAC[(E)-(2-oxo-1H-indol-3-ylidene)-phenylmethyl] trifluoromethanesulfonate
SMILESO=C1Nc2ccccc2/C1=C(\OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H10F3NO4S/c17-16(18,19)25(22,23)24-14(10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)20-15(13)21/h1-9H,(H,20,21)/b14-13+
InChIKeyDBKZUECHLIAKPH-BUHFOSPRSA-N
MW369.32 g/mol
LogP3.37
Rot. Bonds3

About [(E)-(2-oxo-1H-indol-3-ylidene)-phenylmethyl] trifluoromethanesulfonate

[(E)-(2-oxo-1H-indol-3-ylidene)-phenylmethyl] trifluoromethanesulfonate (PubChem CID 102581847) has the molecular formula C16H10F3NO4S and a molecular weight of 369.32 g/mol. Its IUPAC name is [(E)-(2-oxo-1H-indol-3-ylidene)-phenylmethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-(2-oxo-1H-indol-3-ylidene)-phenylmethyl] trifluoromethanesulfonate
PubChem CID102581847
Molecular FormulaC16H10F3NO4S
Molecular Weight369.32 g/mol
Exact Mass369.03
IUPAC Name[(E)-(2-oxo-1H-indol-3-ylidene)-phenylmethyl] trifluoromethanesulfonate
SMILESO=C1Nc2ccccc2/C1=C(\OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H10F3NO4S/c17-16(18,19)25(22,23)24-14(10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)20-15(13)21/h1-9H,(H,20,21)/b14-13+
InChIKeyDBKZUECHLIAKPH-BUHFOSPRSA-N
XLogP3.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-(1-phenylethylidene)-1H-indol-2-one
CID 12761441
(2Z)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-phenylpropanenitrile
CID 6069069
3-[1H-indol-3-yl(phenyl)methylidene]-1H-indol-2-one
CID 90891015
trifluoromethylsulfonyl benzoate
CID 11064956
methyl (3Z)-3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
CID 90209517
1,4-diphenylbenzene;1H-indole-2,3-dione
CID 175350104
5-(2-fluoro-6-methoxyphenyl)-3-[methoxy(phenyl)methylidene]-1H-indol-2-one
CID 146462155
[(E)-phenyl(thiolan-2-ylidene)methyl] trifluoromethanesulfonate
CID 177482751
(3E)-3-[1-(dimethylamino)ethylidene]-1H-indol-2-one
CID 22154428
3-(benzhydrylidenehydrazinylidene)-1H-indol-2-one
CID 135521199
copper;1H-indole-2,3-dione
CID 70626411
acetyl 3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
CID 126506600

Frequently Asked Questions

What is the IUPAC name of [(E)-(2-oxo-1H-indol-3-ylidene)-phenylmethyl] trifluoromethanesulfonate?
The IUPAC name of [(E)-(2-oxo-1H-indol-3-ylidene)-phenylmethyl] trifluoromethanesulfonate (CID 102581847) is [(E)-(2-oxo-1H-indol-3-ylidene)-phenylmethyl] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-(2-oxo-1H-indol-3-ylidene)-phenylmethyl] trifluoromethanesulfonate?
The canonical SMILES for [(E)-(2-oxo-1H-indol-3-ylidene)-phenylmethyl] trifluoromethanesulfonate is O=C1Nc2ccccc2/C1=C(\OS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [(E)-(2-oxo-1H-indol-3-ylidene)-phenylmethyl] trifluoromethanesulfonate?
The InChIKey is DBKZUECHLIAKPH-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H10F3NO4S/c17-16(18,19)25(22,23)24-14(10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)20-15(13)21/h1-9H,(H,20,21)/b14-13+.
What are the key properties of [(E)-(2-oxo-1H-indol-3-ylidene)-phenylmethyl] trifluoromethanesulfonate?
[(E)-(2-oxo-1H-indol-3-ylidene)-phenylmethyl] trifluoromethanesulfonate has a molecular weight of 369.32 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-oxo-1H-indol-3-ylidene)-phenylmethyl] trifluoromethanesulfonate is sourced from PubChem (CID 102581847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).