(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

C27H21N3O6 — CID 108684156

IUPAC(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C2c2cn(C)c3ccccc23)cc1
InChIInChI=1S/C27H21N3O6/c1-28-15-21(20-5-3-4-6-22(20)28)24-23(25(31)16-7-9-18(10-8-16)30(34)35)26(32)27(33)29(24)17-11-13-19(36-2)14-12-17/h3-15,24,31H,1-2H3/b25-23+
InChIKeyLCCDGRDPTUNCOL-WJTDDFOZSA-N
MW483.48 g/mol
LogP4.72
Rot. Bonds5

About (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108684156) has the molecular formula C27H21N3O6 and a molecular weight of 483.48 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
PubChem CID108684156
Molecular FormulaC27H21N3O6
Molecular Weight483.48 g/mol
Exact Mass483.14
IUPAC Name(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C2c2cn(C)c3ccccc23)cc1
InChIInChI=1S/C27H21N3O6/c1-28-15-21(20-5-3-4-6-22(20)28)24-23(25(31)16-7-9-18(10-8-16)30(34)35)26(32)27(33)29(24)17-11-13-19(36-2)14-12-17/h3-15,24,31H,1-2H3/b25-23+
InChIKeyLCCDGRDPTUNCOL-WJTDDFOZSA-N
XLogP4.72
TPSA114.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 98327440
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-bis(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 41015734
(4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108684148
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione
CID 108605687
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582234
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677139
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione
CID 108605681
(4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98512294
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108683901
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108683894
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622581
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98318753

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (CID 108684156) is (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C2c2cn(C)c3ccccc23)cc1.
What is the InChIKey of (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is LCCDGRDPTUNCOL-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H21N3O6/c1-28-15-21(20-5-3-4-6-22(20)28)24-23(25(31)16-7-9-18(10-8-16)30(34)35)26(32)27(33)29(24)17-11-13-19(36-2)14-12-17/h3-15,24,31H,1-2H3/b25-23+.
What are the key properties of (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 483.48 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108684156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).