5-fluoro-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one

C22H24FNO2 — CID 54391150

IUPAC5-fluoro-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
SMILESCOc1c(C(C)C)cc(C=C2C(=O)Nc3ccc(F)cc32)cc1C(C)C
InChIInChI=1S/C22H24FNO2/c1-12(2)16-8-14(9-17(13(3)4)21(16)26-5)10-19-18-11-15(23)6-7-20(18)24-22(19)25/h6-13H,1-5H3,(H,24,25)
InChIKeyVGSKQDFVALTLRO-UHFFFAOYSA-N
MW353.44 g/mol
LogP5.57
Rot. Bonds4

About 5-fluoro-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one

5-fluoro-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one (PubChem CID 54391150) has the molecular formula C22H24FNO2 and a molecular weight of 353.44 g/mol. Its IUPAC name is 5-fluoro-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-fluoro-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
PubChem CID54391150
Molecular FormulaC22H24FNO2
Molecular Weight353.44 g/mol
Exact Mass353.18
IUPAC Name5-fluoro-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
SMILESCOc1c(C(C)C)cc(C=C2C(=O)Nc3ccc(F)cc32)cc1C(C)C
InChIInChI=1S/C22H24FNO2/c1-12(2)16-8-14(9-17(13(3)4)21(16)26-5)10-19-18-11-15(23)6-7-20(18)24-22(19)25/h6-13H,1-5H3,(H,24,25)
InChIKeyVGSKQDFVALTLRO-UHFFFAOYSA-N
XLogP5.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.44
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-5-methyl-1H-indol-2-one
CID 22500209
(3E)-5-methoxy-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
CID 22500303
5-iodo-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
CID 57066860
(3E)-5-fluoro-3-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-1H-indol-2-one
CID 22500239
5-fluoro-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 3450009
(3E)-6-amino-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
CID 22500204
3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 54490013
3-benzylidene-5-fluoro-1H-indol-2-one
CID 4245425
(3E)-5-fluoro-3-[(5-fluoro-2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 112979100
5-fluoro-3-[(3-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 171130402
5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one;hydrochloride
CID 142651458
6-hydroxy-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one;N-[3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-oxo-1H-indol-6-yl]acetamide
CID 158270852

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of 5-fluoro-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one (CID 54391150) is 5-fluoro-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-fluoro-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for 5-fluoro-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one is COc1c(C(C)C)cc(C=C2C(=O)Nc3ccc(F)cc32)cc1C(C)C.
What is the InChIKey of 5-fluoro-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one?
The InChIKey is VGSKQDFVALTLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO2/c1-12(2)16-8-14(9-17(13(3)4)21(16)26-5)10-19-18-11-15(23)6-7-20(18)24-22(19)25/h6-13H,1-5H3,(H,24,25).
What are the key properties of 5-fluoro-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one?
5-fluoro-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one has a molecular weight of 353.44 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 54391150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).