2'-(4-acetylphenyl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

C25H22ClN3O4 — CID 3980017

About 2'-(4-acetylphenyl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

2'-(4-acetylphenyl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 3980017) has the molecular formula C25H22ClN3O4 and a molecular weight of 463.92 g/mol. Its IUPAC name is 2'-(4-acetylphenyl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione.

Molecular Properties

• Compound Name: 2'-(4-acetylphenyl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• PubChem CID: 3980017
• Molecular Formula: C25H22ClN3O4
• Molecular Weight: 463.92 g/mol
• Exact Mass: 463.13
• IUPAC Name: 2'-(4-acetylphenyl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• SMILES: CC(=O)c1ccc(N2C(=O)C3C4CCCN4C4(C(=O)Nc5c4ccc(Cl)c5C)C3C2=O)cc1
• InChI: InChI=1S/C25H22ClN3O4/c1-12-17(26)10-9-16-21(12)27-24(33)25(16)20-19(18-4-3-11-28(18)25)22(31)29(23(20)32)15-7-5-14(6-8-15)13(2)30/h5-10,18-20H,3-4,11H2,1-2H3,(H,27,33)
• InChIKey: OIDDGULDAIZMGC-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.92
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2'-(4-acetylphenyl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?

The IUPAC name of 2'-(4-acetylphenyl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 3980017) is 2'-(4-acetylphenyl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione.

What is the SMILES notation for 2'-(4-acetylphenyl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?

The canonical SMILES for 2'-(4-acetylphenyl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is CC(=O)c1ccc(N2C(=O)C3C4CCCN4C4(C(=O)Nc5c4ccc(Cl)c5C)C3C2=O)cc1.

What is the InChIKey of 2'-(4-acetylphenyl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?

The InChIKey is OIDDGULDAIZMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4/c1-12-17(26)10-9-16-21(12)27-24(33)25(16)20-19(18-4-3-11-28(18)25)22(31)29(23(20)32)15-7-5-14(6-8-15)13(2)30/h5-10,18-20H,3-4,11H2,1-2H3,(H,27,33).

What are the key properties of 2'-(4-acetylphenyl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?

2'-(4-acetylphenyl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione has a molecular weight of 463.92 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-(4-acetylphenyl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is sourced from PubChem (CID 3980017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).