(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione

C28H32N2O4 — CID 108650297

IUPAC(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCC)C2c2cn(C)c3ccccc23)cc1
InChIInChI=1S/C28H32N2O4/c1-4-6-9-17-34-20-14-12-19(13-15-20)26(31)24-25(30(16-5-2)28(33)27(24)32)22-18-29(3)23-11-8-7-10-21(22)23/h7-8,10-15,18,25,31H,4-6,9,16-17H2,1-3H3/b26-24+
InChIKeyACIVSUURMRXMQS-SHHOIMCASA-N
MW460.57 g/mol
LogP5.58
Rot. Bonds9

About (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108650297) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione
PubChem CID108650297
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCC)C2c2cn(C)c3ccccc23)cc1
InChIInChI=1S/C28H32N2O4/c1-4-6-9-17-34-20-14-12-19(13-15-20)26(31)24-25(30(16-5-2)28(33)27(24)32)22-18-29(3)23-11-8-7-10-21(22)23/h7-8,10-15,18,25,31H,4-6,9,16-17H2,1-3H3/b26-24+
InChIKeyACIVSUURMRXMQS-SHHOIMCASA-N
XLogP5.58
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(3,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108683996
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108614907
(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-naphthalen-1-yl-1-propylpyrrolidine-2,3-dione
CID 108637525
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione
CID 108650292
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108635752
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione
CID 108605687
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631452
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione
CID 108650278
(4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108650171
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651863
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108585830
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione
CID 108650305

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione (CID 108650297) is (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCC)C2c2cn(C)c3ccccc23)cc1.
What is the InChIKey of (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is ACIVSUURMRXMQS-SHHOIMCASA-N. The full InChI is InChI=1S/C28H32N2O4/c1-4-6-9-17-34-20-14-12-19(13-15-20)26(31)24-25(30(16-5-2)28(33)27(24)32)22-18-29(3)23-11-8-7-10-21(22)23/h7-8,10-15,18,25,31H,4-6,9,16-17H2,1-3H3/b26-24+.
What are the key properties of (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 460.57 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108650297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).