(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione

C25H25FN2O4 — CID 108646726

IUPAC(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(F)ccc2OC)C1c1c[nH]c2ccccc12
InChIInChI=1S/C25H25FN2O4/c1-3-4-7-12-28-22(18-14-27-19-9-6-5-8-16(18)19)21(24(30)25(28)31)23(29)17-13-15(26)10-11-20(17)32-2/h5-6,8-11,13-14,22,27,29H,3-4,7,12H2,1-2H3/b23-21+
InChIKeyZLWGVVHNGLNKHE-XTQSDGFTSA-N
MW436.48 g/mol
LogP4.93
Rot. Bonds7

About (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione

(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione (PubChem CID 108646726) has the molecular formula C25H25FN2O4 and a molecular weight of 436.48 g/mol. Its IUPAC name is (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
PubChem CID108646726
Molecular FormulaC25H25FN2O4
Molecular Weight436.48 g/mol
Exact Mass436.18
IUPAC Name(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(F)ccc2OC)C1c1c[nH]c2ccccc12
InChIInChI=1S/C25H25FN2O4/c1-3-4-7-12-28-22(18-14-27-19-9-6-5-8-16(18)19)21(24(30)25(28)31)23(29)17-13-15(26)10-11-20(17)32-2/h5-6,8-11,13-14,22,27,29H,3-4,7,12H2,1-2H3/b23-21+
InChIKeyZLWGVVHNGLNKHE-XTQSDGFTSA-N
XLogP4.93
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-1-[2-(dimethylamino)ethyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646465
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
CID 108646722
(4E)-1-butyl-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646494
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108646311
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
CID 108646670
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108645999
(4E)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646496
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108652244
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108604535
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108614986
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108652300
(4E)-1-butyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634897

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione (CID 108646726) is (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(F)ccc2OC)C1c1c[nH]c2ccccc12.
What is the InChIKey of (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione?
The InChIKey is ZLWGVVHNGLNKHE-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H25FN2O4/c1-3-4-7-12-28-22(18-14-27-19-9-6-5-8-16(18)19)21(24(30)25(28)31)23(29)17-13-15(26)10-11-20(17)32-2/h5-6,8-11,13-14,22,27,29H,3-4,7,12H2,1-2H3/b23-21+.
What are the key properties of (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione?
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione has a molecular weight of 436.48 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108646726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).