4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C27H28N2O6 — CID 3962218

About 4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 3962218) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is 4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

• Compound Name: 4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• PubChem CID: 3962218
• Molecular Formula: C27H28N2O6
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.19
• IUPAC Name: 4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• SMILES: CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CC3CCCO3)C23C(=O)N(C)c2ccccc23)cc1
• InChI: InChI=1S/C27H28N2O6/c1-3-14-34-18-12-10-17(11-13-18)23(30)22-24(31)25(32)29(16-19-7-6-15-35-19)27(22)20-8-4-5-9-21(20)28(2)26(27)33/h4-5,8-13,19,30H,3,6-7,14-16H2,1-2H3
• InChIKey: KANPTZNERMVTOX-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	3.21
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The IUPAC name of 4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 3962218) is 4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

What is the SMILES notation for 4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The canonical SMILES for 4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CC3CCCO3)C23C(=O)N(C)c2ccccc23)cc1.

What is the InChIKey of 4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The InChIKey is KANPTZNERMVTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-3-14-34-18-12-10-17(11-13-18)23(30)22-24(31)25(32)29(16-19-7-6-15-35-19)27(22)20-8-4-5-9-21(20)28(2)26(27)33/h4-5,8-13,19,30H,3,6-7,14-16H2,1-2H3.

What are the key properties of 4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 476.53 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 3962218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).