(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione

C27H20BrClN2O3 — CID 108686735

About (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione

(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108686735) has the molecular formula C27H20BrClN2O3 and a molecular weight of 535.83 g/mol. Its IUPAC name is (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108686735
• Molecular Formula: C27H20BrClN2O3
• Molecular Weight: 535.83 g/mol
• Exact Mass: 534.03
• IUPAC Name: (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• SMILES: Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Cl)cc3)C2c2c(C)[nH]c3ccccc23)ccc1Br
• InChI: InChI=1S/C27H20BrClN2O3/c1-14-13-16(7-12-20(14)28)25(32)23-24(22-15(2)30-21-6-4-3-5-19(21)22)31(27(34)26(23)33)18-10-8-17(29)9-11-18/h3-13,24,30,32H,1-2H3/b25-23+
• InChIKey: TVYXRVKCYZNFEH-WJTDDFOZSA-N
• XLogP: 6.83
• TPSA: 73.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.83
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108686735) is (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Cl)cc3)C2c2c(C)[nH]c3ccccc23)ccc1Br.

What is the InChIKey of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?

The InChIKey is TVYXRVKCYZNFEH-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H20BrClN2O3/c1-14-13-16(7-12-20(14)28)25(32)23-24(22-15(2)30-21-6-4-3-5-19(21)22)31(27(34)26(23)33)18-10-8-17(29)9-11-18/h3-13,24,30,32H,1-2H3/b25-23+.

What are the key properties of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?

(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 535.83 g/mol, XLogP of 6.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108686735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).