4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C27H26FN3O5 — CID 73225741

About 4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 73225741) has the molecular formula C27H26FN3O5 and a molecular weight of 491.52 g/mol. Its IUPAC name is 4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

• Compound Name: 4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• PubChem CID: 73225741
• Molecular Formula: C27H26FN3O5
• Molecular Weight: 491.52 g/mol
• Exact Mass: 491.19
• IUPAC Name: 4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• SMILES: C=CCN1C(=O)C2(C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)c2ccccc21
• InChI: InChI=1S/C27H26FN3O5/c1-2-11-30-21-6-4-3-5-20(21)27(26(30)35)22(23(32)18-7-9-19(28)10-8-18)24(33)25(34)31(27)13-12-29-14-16-36-17-15-29/h2-10,32H,1,11-17H2
• InChIKey: NTGBSDBQJSSYGG-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.52
LogP ≤ 5	2.27
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The IUPAC name of 4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 73225741) is 4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

What is the SMILES notation for 4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The canonical SMILES for 4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is C=CCN1C(=O)C2(C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)c2ccccc21.

What is the InChIKey of 4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The InChIKey is NTGBSDBQJSSYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O5/c1-2-11-30-21-6-4-3-5-20(21)27(26(30)35)22(23(32)18-7-9-19(28)10-8-18)24(33)25(34)31(27)13-12-29-14-16-36-17-15-29/h2-10,32H,1,11-17H2.

What are the key properties of 4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 491.52 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 73225741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).