(3E)-3-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one

C21H16FN2O+ — CID 118708858

IUPAC(3E)-3-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2cccc(F)c2)cc1
InChIInChI=1S/C21H15FN2O/c22-17-5-3-4-16(12-17)14-24-10-8-15(9-11-24)13-19-18-6-1-2-7-20(18)23-21(19)25/h1-13H,14H2/p+1
InChIKeyHPDQXIDYRIYFJT-UHFFFAOYSA-O
MW331.37 g/mol
LogP3.65
Rot. Bonds3

About (3E)-3-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one

(3E)-3-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one (PubChem CID 118708858) has the molecular formula C21H16FN2O+ and a molecular weight of 331.37 g/mol. Its IUPAC name is (3E)-3-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one
PubChem CID118708858
Molecular FormulaC21H16FN2O+
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name(3E)-3-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2cccc(F)c2)cc1
InChIInChI=1S/C21H15FN2O/c22-17-5-3-4-16(12-17)14-24-10-8-15(9-11-24)13-19-18-6-1-2-7-20(18)23-21(19)25/h1-13H,14H2/p+1
InChIKeyHPDQXIDYRIYFJT-UHFFFAOYSA-O
XLogP3.65
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 126121884
(3E)-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 17465083
3-[(3-fluorophenyl)methylsulfinylmethylidene]-1H-indol-2-one
CID 150983896
3-benzylidene-5-fluoro-1H-indol-2-one
CID 4245425
3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 4297775
3-[[1-[(3-fluorophenyl)methyl]indol-3-yl]methylidene]-1H-indol-2-one
CID 3276576
(3Z)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 5398219
3-[(3,5-dibromophenyl)methylidene]-1H-indol-2-one
CID 75299455
5-chloro-3-[(3-fluorophenyl)methylidene]-1H-indol-2-one
CID 3252421
(3Z)-3-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 6270186
(3E)-3-[[3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 11314146
(3Z)-3-[(3,4-dimethylphenyl)methylidene]-1H-indol-2-one
CID 58923998

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one (CID 118708858) is (3E)-3-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one is O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2cccc(F)c2)cc1.
What is the InChIKey of (3E)-3-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one?
The InChIKey is HPDQXIDYRIYFJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H15FN2O/c22-17-5-3-4-16(12-17)14-24-10-8-15(9-11-24)13-19-18-6-1-2-7-20(18)23-21(19)25/h1-13H,14H2/p+1.
What are the key properties of (3E)-3-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one?
(3E)-3-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one has a molecular weight of 331.37 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 118708858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).