(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

C25H19FN2O4 — CID 108605769

IUPAC(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
SMILESCn1cc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2ccco2)c2ccccc21
InChIInChI=1S/C25H19FN2O4/c1-27-14-19(18-6-2-3-7-20(18)27)22-21(23(29)15-8-10-16(26)11-9-15)24(30)25(31)28(22)13-17-5-4-12-32-17/h2-12,14,22,29H,13H2,1H3/b23-21+
InChIKeyBPRWHVGRCLXSNN-XTQSDGFTSA-N
MW430.44 g/mol
LogP4.53
Rot. Bonds4

About (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108605769) has the molecular formula C25H19FN2O4 and a molecular weight of 430.44 g/mol. Its IUPAC name is (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
PubChem CID108605769
Molecular FormulaC25H19FN2O4
Molecular Weight430.44 g/mol
Exact Mass430.13
IUPAC Name(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
SMILESCn1cc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2ccco2)c2ccccc21
InChIInChI=1S/C25H19FN2O4/c1-27-14-19(18-6-2-3-7-20(18)27)22-21(23(29)15-8-10-16(26)11-9-15)24(30)25(31)28(22)13-17-5-4-12-32-17/h2-12,14,22,29H,13H2,1H3/b23-21+
InChIKeyBPRWHVGRCLXSNN-XTQSDGFTSA-N
XLogP4.53
TPSA75.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108605788
(4E)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6121259
(4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108696092
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108696075
(5R)-5-(2-fluorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1277127
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 7465021
(5S)-5-(4-fluorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 7411557
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651386
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 6171287
5-[4-(diethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 4632392
5-(4-fluorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 3478850
4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 4633017

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (CID 108605769) is (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is Cn1cc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2ccco2)c2ccccc21.
What is the InChIKey of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is BPRWHVGRCLXSNN-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H19FN2O4/c1-27-14-19(18-6-2-3-7-20(18)27)22-21(23(29)15-8-10-16(26)11-9-15)24(30)25(31)28(22)13-17-5-4-12-32-17/h2-12,14,22,29H,13H2,1H3/b23-21+.
What are the key properties of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 430.44 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108605769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).