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

C25H26BrN3O4 — CID 108610235

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

(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108610235) has the molecular formula C25H26BrN3O4 and a molecular weight of 512.40 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108610235
• Molecular Formula: C25H26BrN3O4
• Molecular Weight: 512.40 g/mol
• Exact Mass: 511.11
• IUPAC Name: (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2c(C)[nH]c3ccccc23)cc1Br
• InChI: InChI=1S/C25H26BrN3O4/c1-14-20(16-7-5-6-8-18(16)27-14)22-21(24(31)25(32)29(22)12-11-28(2)3)23(30)15-9-10-19(33-4)17(26)13-15/h5-10,13,22,27,30H,11-12H2,1-4H3/b23-21+
• InChIKey: SLPCALIGHXGBKN-XTQSDGFTSA-N
• XLogP: 4.23
• TPSA: 85.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.40
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108610235) is (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2c(C)[nH]c3ccccc23)cc1Br.

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

The InChIKey is SLPCALIGHXGBKN-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H26BrN3O4/c1-14-20(16-7-5-6-8-18(16)27-14)22-21(24(31)25(32)29(22)12-11-28(2)3)23(30)15-9-10-19(33-4)17(26)13-15/h5-10,13,22,27,30H,11-12H2,1-4H3/b23-21+.

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

(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 512.40 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108610235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).