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

C31H29ClN2O4 — CID 108684386

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

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108684386) has the molecular formula C31H29ClN2O4 and a molecular weight of 529.04 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108684386
• Molecular Formula: C31H29ClN2O4
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.18
• IUPAC Name: (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(Cl)c2)C1c1cn(C)c2ccccc12
• InChI: InChI=1S/C31H29ClN2O4/c1-31(2,3)18-13-14-25(38-5)22(15-18)28(35)26-27(23-17-33(4)24-12-7-6-11-21(23)24)34(30(37)29(26)36)20-10-8-9-19(32)16-20/h6-17,27,35H,1-5H3/b28-26+
• InChIKey: PGOZYGRTCLYSIZ-BYCLXTJYSA-N
• XLogP: 6.76
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (CID 108684386) is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(Cl)c2)C1c1cn(C)c2ccccc12.

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

The InChIKey is PGOZYGRTCLYSIZ-BYCLXTJYSA-N. The full InChI is InChI=1S/C31H29ClN2O4/c1-31(2,3)18-13-14-25(38-5)22(15-18)28(35)26-27(23-17-33(4)24-12-7-6-11-21(23)24)34(30(37)29(26)36)20-10-8-9-19(32)16-20/h6-17,27,35H,1-5H3/b28-26+.

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

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 529.04 g/mol, XLogP of 6.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108684386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).