(4E)-1-(3-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione

C27H21FN2O4 — CID 108680863

IUPAC(4E)-1-(3-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2c[nH]c3ccccc23)c1
InChIInChI=1S/C27H21FN2O4/c1-2-34-19-7-5-6-18(14-19)30-24(21-15-29-22-9-4-3-8-20(21)22)23(26(32)27(30)33)25(31)16-10-12-17(28)13-11-16/h3-15,24,29,31H,2H2,1H3/b25-23+
InChIKeyHOWFLOHJHCHFMS-WJTDDFOZSA-N
MW456.47 g/mol
LogP5.33
Rot. Bonds5

About (4E)-1-(3-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione

(4E)-1-(3-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108680863) has the molecular formula C27H21FN2O4 and a molecular weight of 456.47 g/mol. Its IUPAC name is (4E)-1-(3-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
PubChem CID108680863
Molecular FormulaC27H21FN2O4
Molecular Weight456.47 g/mol
Exact Mass456.15
IUPAC Name(4E)-1-(3-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2c[nH]c3ccccc23)c1
InChIInChI=1S/C27H21FN2O4/c1-2-34-19-7-5-6-18(14-19)30-24(21-15-29-22-9-4-3-8-20(21)22)23(26(32)27(30)33)25(31)16-10-12-17(28)13-11-16/h3-15,24,29,31H,2H2,1H3/b25-23+
InChIKeyHOWFLOHJHCHFMS-WJTDDFOZSA-N
XLogP5.33
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108680862
(4E)-1-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108681211
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108680885
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108603530
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108603465
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108603506
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione
CID 108646273
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108603855
(4E)-1-(3-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108603503
(4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597768
(4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108681233
(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108603653

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108680863) is (4E)-1-(3-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is CCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2c[nH]c3ccccc23)c1.
What is the InChIKey of (4E)-1-(3-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is HOWFLOHJHCHFMS-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H21FN2O4/c1-2-34-19-7-5-6-18(14-19)30-24(21-15-29-22-9-4-3-8-20(21)22)23(26(32)27(30)33)25(31)16-10-12-17(28)13-11-16/h3-15,24,29,31H,2H2,1H3/b25-23+.
What are the key properties of (4E)-1-(3-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
(4E)-1-(3-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 456.47 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108680863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).