4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione

C29H25FN2O4 — CID 3565815

About 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione

4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (PubChem CID 3565815) has the molecular formula C29H25FN2O4 and a molecular weight of 484.53 g/mol. Its IUPAC name is 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
• PubChem CID: 3565815
• Molecular Formula: C29H25FN2O4
• Molecular Weight: 484.53 g/mol
• Exact Mass: 484.18
• IUPAC Name: 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2ccccc2F)cc1
• InChI: InChI=1S/C29H25FN2O4/c1-2-36-20-13-11-18(12-14-20)27(33)25-26(22-8-3-5-9-23(22)30)32(29(35)28(25)34)16-15-19-17-31-24-10-6-4-7-21(19)24/h3-14,17,26,31,33H,2,15-16H2,1H3
• InChIKey: YMIGCJMBBQEJDS-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 82.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.53
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?

The IUPAC name of 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (CID 3565815) is 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?

The canonical SMILES for 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2ccccc2F)cc1.

What is the InChIKey of 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?

The InChIKey is YMIGCJMBBQEJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O4/c1-2-36-20-13-11-18(12-14-20)27(33)25-26(22-8-3-5-9-23(22)30)32(29(35)28(25)34)16-15-19-17-31-24-10-6-4-7-21(19)24/h3-14,17,26,31,33H,2,15-16H2,1H3.

What are the key properties of 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?

4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione has a molecular weight of 484.53 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 3565815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).