4-[3-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]propoxy]-4-oxobutanoic acid

C23H20FNO6 — CID 91283881

IUPAC4-[3-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]propoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCCCc1ccc2c(c1)COC2=C1C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C23H20FNO6/c24-15-4-6-18-17(11-15)21(23(29)25-18)22-16-5-3-13(10-14(16)12-31-22)2-1-9-30-20(28)8-7-19(26)27/h3-6,10-11H,1-2,7-9,12H2,(H,25,29)(H,26,27)
InChIKeyRZTQSKCTIPZFGZ-UHFFFAOYSA-N
MW425.41 g/mol
LogP3.52
Rot. Bonds7

About 4-[3-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]propoxy]-4-oxobutanoic acid

4-[3-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]propoxy]-4-oxobutanoic acid (PubChem CID 91283881) has the molecular formula C23H20FNO6 and a molecular weight of 425.41 g/mol. Its IUPAC name is 4-[3-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]propoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]propoxy]-4-oxobutanoic acid
PubChem CID91283881
Molecular FormulaC23H20FNO6
Molecular Weight425.41 g/mol
Exact Mass425.13
IUPAC Name4-[3-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]propoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCCCc1ccc2c(c1)COC2=C1C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C23H20FNO6/c24-15-4-6-18-17(11-15)21(23(29)25-18)22-16-5-3-13(10-14(16)12-31-22)2-1-9-30-20(28)8-7-19(26)27/h3-6,10-11H,1-2,7-9,12H2,(H,25,29)(H,26,27)
InChIKeyRZTQSKCTIPZFGZ-UHFFFAOYSA-N
XLogP3.52
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one
CID 68997985
(2S,3R)-2-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]-3-methoxybutanoic acid;methane
CID 161421882
ethyl (2S)-1-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]pyrrolidine-2-carboxylate;methane
CID 161016921
3-[5-(diethylaminomethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one
CID 68993441
ethyl (2S)-2-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-3-methylbutanoate
CID 68997444
5-fluoro-3-[5-[2-(oxan-4-ylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 68997458
(3R)-2-[[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-4-hydroxy-3-methylpentanoic acid
CID 70852426
5-fluoro-3-[5-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 68994920
5-fluoro-3-[5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 68993944
(2S)-5-[(N,N'-dimethylcarbamimidoyl)amino]-2-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]pentanoic acid
CID 68995201
methyl (2S)-1-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate
CID 68995971
N,N-diethyl-1-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]piperidine-3-carboxamide
CID 68994877

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]propoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]propoxy]-4-oxobutanoic acid (CID 91283881) is 4-[3-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]propoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]propoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]propoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OCCCc1ccc2c(c1)COC2=C1C(=O)Nc2ccc(F)cc21.
What is the InChIKey of 4-[3-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]propoxy]-4-oxobutanoic acid?
The InChIKey is RZTQSKCTIPZFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO6/c24-15-4-6-18-17(11-15)21(23(29)25-18)22-16-5-3-13(10-14(16)12-31-22)2-1-9-30-20(28)8-7-19(26)27/h3-6,10-11H,1-2,7-9,12H2,(H,25,29)(H,26,27).
What are the key properties of 4-[3-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]propoxy]-4-oxobutanoic acid?
4-[3-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]propoxy]-4-oxobutanoic acid has a molecular weight of 425.41 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]propoxy]-4-oxobutanoic acid is sourced from PubChem (CID 91283881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).