1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C29H33N3O5 — CID 5096821

About 1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 5096821) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is 1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

• Compound Name: 1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• PubChem CID: 5096821
• Molecular Formula: C29H33N3O5
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.24
• IUPAC Name: 1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• SMILES: C=CCN1C(=O)C2(C(=C(O)c3ccc(OCCC)cc3)C(=O)C(=O)N2CCCN(C)C)c2ccccc21
• InChI: InChI=1S/C29H33N3O5/c1-5-16-31-23-11-8-7-10-22(23)29(28(31)36)24(26(34)27(35)32(29)18-9-17-30(3)4)25(33)20-12-14-21(15-13-20)37-19-6-2/h5,7-8,10-15,33H,1,6,9,16-19H2,2-4H3
• InChIKey: AEZJEJOKASGYDO-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	3.54
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 1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The IUPAC name of 1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 5096821) is 1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

What is the SMILES notation for 1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The canonical SMILES for 1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is C=CCN1C(=O)C2(C(=C(O)c3ccc(OCCC)cc3)C(=O)C(=O)N2CCCN(C)C)c2ccccc21.

What is the InChIKey of 1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The InChIKey is AEZJEJOKASGYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-5-16-31-23-11-8-7-10-22(23)29(28(31)36)24(26(34)27(35)32(29)18-9-17-30(3)4)25(33)20-12-14-21(15-13-20)37-19-6-2/h5,7-8,10-15,33H,1,6,9,16-19H2,2-4H3.

What are the key properties of 1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 503.60 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 5096821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).