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

C28H23ClN2O5 — CID 108686832

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

(4E)-1-(3-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108686832) has the molecular formula C28H23ClN2O5 and a molecular weight of 502.95 g/mol. Its IUPAC name is (4E)-1-(3-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108686832
• Molecular Formula: C28H23ClN2O5
• Molecular Weight: 502.95 g/mol
• Exact Mass: 502.13
• IUPAC Name: (4E)-1-(3-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3cccc(Cl)c3)C2c2c(C)[nH]c3ccccc23)c1
• InChI: InChI=1S/C28H23ClN2O5/c1-15-23(19-9-4-5-10-21(19)30-15)25-24(26(32)20-14-18(35-2)11-12-22(20)36-3)27(33)28(34)31(25)17-8-6-7-16(29)13-17/h4-14,25,30,32H,1-3H3/b26-24+
• InChIKey: RVKFVWYRDKPJBC-SHHOIMCASA-N
• XLogP: 5.77
• TPSA: 91.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.95
LogP ≤ 5	5.77
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)-1-(3-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108686832) is (4E)-1-(3-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(3-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is COc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3cccc(Cl)c3)C2c2c(C)[nH]c3ccccc23)c1.

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

The InChIKey is RVKFVWYRDKPJBC-SHHOIMCASA-N. The full InChI is InChI=1S/C28H23ClN2O5/c1-15-23(19-9-4-5-10-21(19)30-15)25-24(26(32)20-14-18(35-2)11-12-22(20)36-3)27(33)28(34)31(25)17-8-6-7-16(29)13-17/h4-14,25,30,32H,1-3H3/b26-24+.

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

(4E)-1-(3-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 502.95 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108686832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).