3-[4-[4-[(dimethylamino)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one

C23H23FN2O2 — CID 69451046

IUPAC3-[4-[4-[(dimethylamino)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
SMILESCN(C)Cc1ccc(C2=CC(=C3C(=O)Nc4cc(F)ccc43)OC2(C)C)cc1
InChIInChI=1S/C23H23FN2O2/c1-23(2)18(15-7-5-14(6-8-15)13-26(3)4)12-20(28-23)21-17-10-9-16(24)11-19(17)25-22(21)27/h5-12H,13H2,1-4H3,(H,25,27)
InChIKeyYYJYNLMSFRZYKZ-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.44
Rot. Bonds3

About 3-[4-[4-[(dimethylamino)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one

3-[4-[4-[(dimethylamino)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one (PubChem CID 69451046) has the molecular formula C23H23FN2O2 and a molecular weight of 378.45 g/mol. Its IUPAC name is 3-[4-[4-[(dimethylamino)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name3-[4-[4-[(dimethylamino)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
PubChem CID69451046
Molecular FormulaC23H23FN2O2
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC Name3-[4-[4-[(dimethylamino)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
SMILESCN(C)Cc1ccc(C2=CC(=C3C(=O)Nc4cc(F)ccc43)OC2(C)C)cc1
InChIInChI=1S/C23H23FN2O2/c1-23(2)18(15-7-5-14(6-8-15)13-26(3)4)12-20(28-23)21-17-10-9-16(24)11-19(17)25-22(21)27/h5-12H,13H2,1-4H3,(H,25,27)
InChIKeyYYJYNLMSFRZYKZ-UHFFFAOYSA-N
XLogP4.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-3-[4-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69451466
2-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]acetic acid
CID 58926197
(3E)-6-fluoro-3-[4-[4-(methoxymethyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926361
3-[[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methyl-methylamino]pentane-1-sulfinic acid
CID 118002121
3-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]-2-methylpropanoic acid
CID 58926460
4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzaldehyde
CID 58926440
3-[5,5-dimethyl-4-[4-(piperazin-1-ylmethyl)phenyl]furan-2-ylidene]-6-fluoro-1H-indol-2-one
CID 123838875
(3E)-6-fluoro-3-[4-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926102
4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-N-(2-methoxyethyl)-N-methylbenzamide
CID 58926418
(3E)-3-[5,5-dimethyl-4-[4-[[methyl-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]phenyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one
CID 58926046
(3E)-3-(5,5-dimethyl-4-quinolin-6-ylfuran-2-ylidene)-6-fluoro-1H-indol-2-one
CID 58926432
1-[[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzoyl]amino]cyclopropane-1-carboxylic acid
CID 71129246

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(dimethylamino)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one?
The IUPAC name of 3-[4-[4-[(dimethylamino)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one (CID 69451046) is 3-[4-[4-[(dimethylamino)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one.
What is the SMILES notation for 3-[4-[4-[(dimethylamino)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one?
The canonical SMILES for 3-[4-[4-[(dimethylamino)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one is CN(C)Cc1ccc(C2=CC(=C3C(=O)Nc4cc(F)ccc43)OC2(C)C)cc1.
What is the InChIKey of 3-[4-[4-[(dimethylamino)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one?
The InChIKey is YYJYNLMSFRZYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2/c1-23(2)18(15-7-5-14(6-8-15)13-26(3)4)12-20(28-23)21-17-10-9-16(24)11-19(17)25-22(21)27/h5-12H,13H2,1-4H3,(H,25,27).
What are the key properties of 3-[4-[4-[(dimethylamino)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one?
3-[4-[4-[(dimethylamino)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one has a molecular weight of 378.45 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(dimethylamino)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one is sourced from PubChem (CID 69451046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).