(4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione

C28H24N2O4 — CID 108603907

IUPAC(4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3C)C2c2c[nH]c3ccccc23)c(C)c1
InChIInChI=1S/C28H24N2O4/c1-16-8-4-7-11-23(16)30-25(21-15-29-22-10-6-5-9-20(21)22)24(27(32)28(30)33)26(31)19-13-12-18(34-3)14-17(19)2/h4-15,25,29,31H,1-3H3/b26-24+
InChIKeyDBPVLKXHGURHNT-SHHOIMCASA-N
MW452.51 g/mol
LogP5.42
Rot. Bonds4

About (4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108603907) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108603907
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Name(4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3C)C2c2c[nH]c3ccccc23)c(C)c1
InChIInChI=1S/C28H24N2O4/c1-16-8-4-7-11-23(16)30-25(21-15-29-22-10-6-5-9-20(21)22)24(27(32)28(30)33)26(31)19-13-12-18(34-3)14-17(19)2/h4-15,25,29,31H,1-3H3/b26-24+
InChIKeyDBPVLKXHGURHNT-SHHOIMCASA-N
XLogP5.42
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.42
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)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651211
(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108603963
(4E)-4-[hydroxy(1H-indol-3-yl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651206
(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108647595
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651230
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108603934
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108603745
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108595063
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108603659
(4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598769
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108646311
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108604535

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108603907) is (4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3C)C2c2c[nH]c3ccccc23)c(C)c1.
What is the InChIKey of (4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is DBPVLKXHGURHNT-SHHOIMCASA-N. The full InChI is InChI=1S/C28H24N2O4/c1-16-8-4-7-11-23(16)30-25(21-15-29-22-10-6-5-9-20(21)22)24(27(32)28(30)33)26(31)19-13-12-18(34-3)14-17(19)2/h4-15,25,29,31H,1-3H3/b26-24+.
What are the key properties of (4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 452.51 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108603907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).