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

C27H20Cl2N2O4 — CID 108684434

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

(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108684434) has the molecular formula C27H20Cl2N2O4 and a molecular weight of 507.37 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108684434
• Molecular Formula: C27H20Cl2N2O4
• Molecular Weight: 507.37 g/mol
• Exact Mass: 506.08
• IUPAC Name: (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3cccc(Cl)c3)C2c2cn(C)c3ccccc23)c1
• InChI: InChI=1S/C27H20Cl2N2O4/c1-30-14-20(18-8-3-4-9-22(18)30)24-23(25(32)19-13-17(35-2)10-11-21(19)29)26(33)27(34)31(24)16-7-5-6-15(28)12-16/h3-14,24,32H,1-2H3/b25-23+
• InChIKey: PXLQCZMYSCVNDX-WJTDDFOZSA-N
• XLogP: 6.12
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.37
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (CID 108684434) is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is COc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3cccc(Cl)c3)C2c2cn(C)c3ccccc23)c1.

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

The InChIKey is PXLQCZMYSCVNDX-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H20Cl2N2O4/c1-30-14-20(18-8-3-4-9-22(18)30)24-23(25(32)19-13-17(35-2)10-11-21(19)29)26(33)27(34)31(24)16-7-5-6-15(28)12-16/h3-14,24,32H,1-2H3/b25-23+.

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

(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 507.37 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108684434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).