4'-[hydroxy(phenyl)methylidene]-1'-(3-morpholin-4-ium-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C28H30N3O5+ — CID 4301789

About 4'-[hydroxy(phenyl)methylidene]-1'-(3-morpholin-4-ium-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

4'-[hydroxy(phenyl)methylidene]-1'-(3-morpholin-4-ium-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 4301789) has the molecular formula C28H30N3O5+ and a molecular weight of 488.56 g/mol. Its IUPAC name is 4'-[hydroxy(phenyl)methylidene]-1'-(3-morpholin-4-ium-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

• Compound Name: 4'-[hydroxy(phenyl)methylidene]-1'-(3-morpholin-4-ium-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• PubChem CID: 4301789
• Molecular Formula: C28H30N3O5+
• Molecular Weight: 488.56 g/mol
• Exact Mass: 488.22
• IUPAC Name: 4'-[hydroxy(phenyl)methylidene]-1'-(3-morpholin-4-ium-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• SMILES: C=CCN1C(=O)C2(C(=C(O)c3ccccc3)C(=O)C(=O)N2CCC[NH+]2CCOCC2)c2ccccc21
• InChI: InChI=1S/C28H29N3O5/c1-2-13-30-22-12-7-6-11-21(22)28(27(30)35)23(24(32)20-9-4-3-5-10-20)25(33)26(34)31(28)15-8-14-29-16-18-36-19-17-29/h2-7,9-12,32H,1,8,13-19H2/p+1
• InChIKey: ARDRCPWGHOEXKB-UHFFFAOYSA-O
• XLogP: 1.10
• TPSA: 91.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.56
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	2
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4'-[hydroxy(phenyl)methylidene]-1'-(3-morpholin-4-ium-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The IUPAC name of 4'-[hydroxy(phenyl)methylidene]-1'-(3-morpholin-4-ium-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 4301789) is 4'-[hydroxy(phenyl)methylidene]-1'-(3-morpholin-4-ium-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

What is the SMILES notation for 4'-[hydroxy(phenyl)methylidene]-1'-(3-morpholin-4-ium-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The canonical SMILES for 4'-[hydroxy(phenyl)methylidene]-1'-(3-morpholin-4-ium-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is C=CCN1C(=O)C2(C(=C(O)c3ccccc3)C(=O)C(=O)N2CCC[NH+]2CCOCC2)c2ccccc21.

What is the InChIKey of 4'-[hydroxy(phenyl)methylidene]-1'-(3-morpholin-4-ium-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The InChIKey is ARDRCPWGHOEXKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H29N3O5/c1-2-13-30-22-12-7-6-11-21(22)28(27(30)35)23(24(32)20-9-4-3-5-10-20)25(33)26(34)31(28)15-8-14-29-16-18-36-19-17-29/h2-7,9-12,32H,1,8,13-19H2/p+1.

What are the key properties of 4'-[hydroxy(phenyl)methylidene]-1'-(3-morpholin-4-ium-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

4'-[hydroxy(phenyl)methylidene]-1'-(3-morpholin-4-ium-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 488.56 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-[hydroxy(phenyl)methylidene]-1'-(3-morpholin-4-ium-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 4301789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).