5-butan-2-yl-6'-chloro-7'-methyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C22H28ClN3O3 — CID 4897875

About 5-butan-2-yl-6'-chloro-7'-methyl-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-6'-chloro-7'-methyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 4897875) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is 5-butan-2-yl-6'-chloro-7'-methyl-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-6'-chloro-7'-methyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 4897875
• Molecular Formula: C22H28ClN3O3
• Molecular Weight: 417.94 g/mol
• Exact Mass: 417.18
• IUPAC Name: 5-butan-2-yl-6'-chloro-7'-methyl-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)Nc4c3ccc(Cl)c4C)C2C1=O
• InChI: InChI=1S/C22H28ClN3O3/c1-6-11(4)26-19(27)16-15(9-10(2)3)25-22(17(16)20(26)28)13-7-8-14(23)12(5)18(13)24-21(22)29/h7-8,10-11,15-17,25H,6,9H2,1-5H3,(H,24,29)
• InChIKey: VMMFGLRMQARVNR-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.94
LogP ≤ 5	3.21
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-6'-chloro-7'-methyl-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-6'-chloro-7'-methyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 4897875) is 5-butan-2-yl-6'-chloro-7'-methyl-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-6'-chloro-7'-methyl-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-6'-chloro-7'-methyl-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)Nc4c3ccc(Cl)c4C)C2C1=O.

What is the InChIKey of 5-butan-2-yl-6'-chloro-7'-methyl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The InChIKey is VMMFGLRMQARVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-6-11(4)26-19(27)16-15(9-10(2)3)25-22(17(16)20(26)28)13-7-8-14(23)12(5)18(13)24-21(22)29/h7-8,10-11,15-17,25H,6,9H2,1-5H3,(H,24,29).

What are the key properties of 5-butan-2-yl-6'-chloro-7'-methyl-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-6'-chloro-7'-methyl-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 417.94 g/mol, XLogP of 3.21, 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-6'-chloro-7'-methyl-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 4897875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).