5-butan-2-yl-5'-chloro-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C21H26ClN3O3 — CID 4896470

About 5-butan-2-yl-5'-chloro-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

5-butan-2-yl-5'-chloro-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 4896470) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 5-butan-2-yl-5'-chloro-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: 5-butan-2-yl-5'-chloro-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 4896470
• Molecular Formula: C21H26ClN3O3
• Molecular Weight: 403.91 g/mol
• Exact Mass: 403.17
• IUPAC Name: 5-butan-2-yl-5'-chloro-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• SMILES: CCC(C)N1C(=O)C2C(CC(C)C)NC3(C(=O)Nc4ccc(Cl)cc43)C2C1=O
• InChI: InChI=1S/C21H26ClN3O3/c1-5-11(4)25-18(26)16-15(8-10(2)3)24-21(17(16)19(25)27)13-9-12(22)6-7-14(13)23-20(21)28/h6-7,9-11,15-17,24H,5,8H2,1-4H3,(H,23,28)
• InChIKey: AZBQPUGGUIPFCL-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.91
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-5'-chloro-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The IUPAC name of 5-butan-2-yl-5'-chloro-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 4896470) is 5-butan-2-yl-5'-chloro-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

What is the SMILES notation for 5-butan-2-yl-5'-chloro-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The canonical SMILES for 5-butan-2-yl-5'-chloro-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is CCC(C)N1C(=O)C2C(CC(C)C)NC3(C(=O)Nc4ccc(Cl)cc43)C2C1=O.

What is the InChIKey of 5-butan-2-yl-5'-chloro-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The InChIKey is AZBQPUGGUIPFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-5-11(4)25-18(26)16-15(8-10(2)3)24-21(17(16)19(25)27)13-9-12(22)6-7-14(13)23-20(21)28/h6-7,9-11,15-17,24H,5,8H2,1-4H3,(H,23,28).

What are the key properties of 5-butan-2-yl-5'-chloro-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

5-butan-2-yl-5'-chloro-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 403.91 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butan-2-yl-5'-chloro-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 4896470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).