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

C26H17Cl3N2O3 — CID 108684339

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

(4E)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108684339) has the molecular formula C26H17Cl3N2O3 and a molecular weight of 511.79 g/mol. Its IUPAC name is (4E)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108684339
• Molecular Formula: C26H17Cl3N2O3
• Molecular Weight: 511.79 g/mol
• Exact Mass: 510.03
• IUPAC Name: (4E)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
• SMILES: Cn1cc(C2/C(=C(\O)c3ccc(Cl)c(Cl)c3)C(=O)C(=O)N2c2ccc(Cl)cc2)c2ccccc21
• InChI: InChI=1S/C26H17Cl3N2O3/c1-30-13-18(17-4-2-3-5-21(17)30)23-22(24(32)14-6-11-19(28)20(29)12-14)25(33)26(34)31(23)16-9-7-15(27)8-10-16/h2-13,23,32H,1H3/b24-22+
• InChIKey: XVRYZVYXKQGGIW-ZNTNEXAZSA-N
• XLogP: 6.76
• TPSA: 62.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.79
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (CID 108684339) is (4E)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is Cn1cc(C2/C(=C(\O)c3ccc(Cl)c(Cl)c3)C(=O)C(=O)N2c2ccc(Cl)cc2)c2ccccc21.

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

The InChIKey is XVRYZVYXKQGGIW-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H17Cl3N2O3/c1-30-13-18(17-4-2-3-5-21(17)30)23-22(24(32)14-6-11-19(28)20(29)12-14)25(33)26(34)31(23)16-9-7-15(27)8-10-16/h2-13,23,32H,1H3/b24-22+.

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

(4E)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 511.79 g/mol, XLogP of 6.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108684339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).