3-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]-2-methylpropanoic acid

C24H22FNO4 — CID 58926460

IUPAC3-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(C2=C/C(=C3\C(=O)Nc4cc(F)ccc43)OC2(C)C)cc1)C(=O)O
InChIInChI=1S/C24H22FNO4/c1-13(23(28)29)10-14-4-6-15(7-5-14)18-12-20(30-24(18,2)3)21-17-9-8-16(25)11-19(17)26-22(21)27/h4-9,11-13H,10H2,1-3H3,(H,26,27)(H,28,29)/b21-20+
InChIKeyWZQNIYHKNHMNNF-QZQOTICOSA-N
MW407.44 g/mol
LogP4.64
Rot. Bonds4

About 3-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]-2-methylpropanoic acid

3-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]-2-methylpropanoic acid (PubChem CID 58926460) has the molecular formula C24H22FNO4 and a molecular weight of 407.44 g/mol. Its IUPAC name is 3-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]-2-methylpropanoic acid
PubChem CID58926460
Molecular FormulaC24H22FNO4
Molecular Weight407.44 g/mol
Exact Mass407.15
IUPAC Name3-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(C2=C/C(=C3\C(=O)Nc4cc(F)ccc43)OC2(C)C)cc1)C(=O)O
InChIInChI=1S/C24H22FNO4/c1-13(23(28)29)10-14-4-6-15(7-5-14)18-12-20(30-24(18,2)3)21-17-9-8-16(25)11-19(17)26-22(21)27/h4-9,11-13H,10H2,1-3H3,(H,26,27)(H,28,29)/b21-20+
InChIKeyWZQNIYHKNHMNNF-QZQOTICOSA-N
XLogP4.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]acetic acid
CID 58926197
3-[4-[4-[(dimethylamino)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
CID 69451046
(3E)-6-fluoro-3-[4-[4-(methoxymethyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926361
4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzaldehyde
CID 58926440
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
(2S)-2-[[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 69450964
6-fluoro-3-[4-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69451466
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
(2S)-2-[[5-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid
CID 58926011
methyl 3-[3-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]propanoate
CID 69449539
methyl 3-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzoate
CID 58926190

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]-2-methylpropanoic acid (CID 58926460) is 3-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]-2-methylpropanoic acid is CC(Cc1ccc(C2=C/C(=C3\C(=O)Nc4cc(F)ccc43)OC2(C)C)cc1)C(=O)O.
What is the InChIKey of 3-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is WZQNIYHKNHMNNF-QZQOTICOSA-N. The full InChI is InChI=1S/C24H22FNO4/c1-13(23(28)29)10-14-4-6-15(7-5-14)18-12-20(30-24(18,2)3)21-17-9-8-16(25)11-19(17)26-22(21)27/h4-9,11-13H,10H2,1-3H3,(H,26,27)(H,28,29)/b21-20+.
What are the key properties of 3-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]-2-methylpropanoic acid?
3-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 407.44 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 58926460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).