(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

C29H25ClN2O5 — CID 108683870

About (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108683870) has the molecular formula C29H25ClN2O5 and a molecular weight of 516.98 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108683870
• Molecular Formula: C29H25ClN2O5
• Molecular Weight: 516.98 g/mol
• Exact Mass: 516.15
• IUPAC Name: (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3cccc(OC)c3)C2c2cn(C)c3ccccc23)c1
• InChI: InChI=1S/C29H25ClN2O5/c1-4-37-19-12-13-23(30)21(15-19)27(33)25-26(22-16-31(2)24-11-6-5-10-20(22)24)32(29(35)28(25)34)17-8-7-9-18(14-17)36-3/h5-16,26,33H,4H2,1-3H3/b27-25+
• InChIKey: OYUYRDSSOQNIGU-IMVLJIQESA-N
• XLogP: 5.87
• TPSA: 81.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.98
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (CID 108683870) is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is CCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3cccc(OC)c3)C2c2cn(C)c3ccccc23)c1.

What is the InChIKey of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?

The InChIKey is OYUYRDSSOQNIGU-IMVLJIQESA-N. The full InChI is InChI=1S/C29H25ClN2O5/c1-4-37-19-12-13-23(30)21(15-19)27(33)25-26(22-16-31(2)24-11-6-5-10-20(22)24)32(29(35)28(25)34)17-8-7-9-18(14-17)36-3/h5-16,26,33H,4H2,1-3H3/b27-25+.

What are the key properties of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 516.98 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108683870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).