(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione

C25H17N3O5 — CID 108646244

IUPAC(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccccc2)C(c2c[nH]c3ccccc23)/C1=C(\O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H17N3O5/c29-23(15-10-12-17(13-11-15)28(32)33)21-22(19-14-26-20-9-5-4-8-18(19)20)27(25(31)24(21)30)16-6-2-1-3-7-16/h1-14,22,26,29H/b23-21+
InChIKeyZQMSYWJKEICBOQ-XTQSDGFTSA-N
MW439.43 g/mol
LogP4.70
Rot. Bonds4

About (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione (PubChem CID 108646244) has the molecular formula C25H17N3O5 and a molecular weight of 439.43 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione
PubChem CID108646244
Molecular FormulaC25H17N3O5
Molecular Weight439.43 g/mol
Exact Mass439.12
IUPAC Name(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccccc2)C(c2c[nH]c3ccccc23)/C1=C(\O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H17N3O5/c29-23(15-10-12-17(13-11-15)28(32)33)21-22(19-14-26-20-9-5-4-8-18(19)20)27(25(31)24(21)30)16-6-2-1-3-7-16/h1-14,22,26,29H/b23-21+
InChIKeyZQMSYWJKEICBOQ-XTQSDGFTSA-N
XLogP4.70
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.70
H-Bond Donors ≤ 52
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108603501
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 7394923
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108603855
(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108681293
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638104
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 5437225
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione
CID 108646266
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108681030
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108603506
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108680952
4-[4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid
CID 4979093
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108647450

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione (CID 108646244) is (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccccc2)C(c2c[nH]c3ccccc23)/C1=C(\O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione?
The InChIKey is ZQMSYWJKEICBOQ-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H17N3O5/c29-23(15-10-12-17(13-11-15)28(32)33)21-22(19-14-26-20-9-5-4-8-18(19)20)27(25(31)24(21)30)16-6-2-1-3-7-16/h1-14,22,26,29H/b23-21+.
What are the key properties of (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione has a molecular weight of 439.43 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108646244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).