(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione

C23H20Cl2N2O3 — CID 108650292

IUPAC(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)c(Cl)c2)C1c1cn(C)c2ccccc12
InChIInChI=1S/C23H20Cl2N2O3/c1-3-10-27-20(15-12-26(2)18-7-5-4-6-14(15)18)19(22(29)23(27)30)21(28)13-8-9-16(24)17(25)11-13/h4-9,11-12,20,28H,3,10H2,1-2H3/b21-19+
InChIKeyZPKYNICBIIQDLV-XUTLUUPISA-N
MW443.33 g/mol
LogP5.32
Rot. Bonds4

About (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione

(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108650292) has the molecular formula C23H20Cl2N2O3 and a molecular weight of 443.33 g/mol. Its IUPAC name is (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione
PubChem CID108650292
Molecular FormulaC23H20Cl2N2O3
Molecular Weight443.33 g/mol
Exact Mass442.09
IUPAC Name(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)c(Cl)c2)C1c1cn(C)c2ccccc12
InChIInChI=1S/C23H20Cl2N2O3/c1-3-10-27-20(15-12-26(2)18-7-5-4-6-14(15)18)19(22(29)23(27)30)21(28)13-8-9-16(24)17(25)11-13/h4-9,11-12,20,28H,3,10H2,1-2H3/b21-19+
InChIKeyZPKYNICBIIQDLV-XUTLUUPISA-N
XLogP5.32
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.33
LogP ≤ 55.32
H-Bond Donors ≤ 51
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)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione
CID 108650278
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione
CID 108650305
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108650104
(4E)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108684339
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione
CID 108650269
(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione
CID 108650297
(4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108650171
(4E)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108605925
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631447
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108652293
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108649857
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108696075

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione (CID 108650292) is (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)c(Cl)c2)C1c1cn(C)c2ccccc12.
What is the InChIKey of (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is ZPKYNICBIIQDLV-XUTLUUPISA-N. The full InChI is InChI=1S/C23H20Cl2N2O3/c1-3-10-27-20(15-12-26(2)18-7-5-4-6-14(15)18)19(22(29)23(27)30)21(28)13-8-9-16(24)17(25)11-13/h4-9,11-12,20,28H,3,10H2,1-2H3/b21-19+.
What are the key properties of (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione?
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 443.33 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108650292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).