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

C28H23ClN2O5 — CID 108683890

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

(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108683890) has the molecular formula C28H23ClN2O5 and a molecular weight of 502.95 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108683890
• Molecular Formula: C28H23ClN2O5
• Molecular Weight: 502.95 g/mol
• Exact Mass: 502.13
• IUPAC Name: (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(Cl)c3)C2c2cn(C)c3ccccc23)c1
• InChI: InChI=1S/C28H23ClN2O5/c1-30-15-20(19-9-4-5-10-22(19)30)25-24(26(32)16-11-12-23(36-3)21(29)13-16)27(33)28(34)31(25)17-7-6-8-18(14-17)35-2/h4-15,25,32H,1-3H3/b26-24+
• InChIKey: KGYYYYLXZCYAFT-SHHOIMCASA-N
• XLogP: 5.48
• TPSA: 81.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.95
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (CID 108683890) is (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(Cl)c3)C2c2cn(C)c3ccccc23)c1.

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

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

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

(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 502.95 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108683890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).