2-(5-tert-butyl-5'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide

C20H23ClN4O4 — CID 4896646

About 2-(5-tert-butyl-5'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide

2-(5-tert-butyl-5'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide (PubChem CID 4896646) has the molecular formula C20H23ClN4O4 and a molecular weight of 418.88 g/mol. Its IUPAC name is 2-(5-tert-butyl-5'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide.

Molecular Properties

• Compound Name: 2-(5-tert-butyl-5'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide
• PubChem CID: 4896646
• Molecular Formula: C20H23ClN4O4
• Molecular Weight: 418.88 g/mol
• Exact Mass: 418.14
• IUPAC Name: 2-(5-tert-butyl-5'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide
• SMILES: Cc1cc(Cl)cc2c1NC(=O)C21NC(CC(N)=O)C2C(=O)N(C(C)(C)C)C(=O)C21
• InChI: InChI=1S/C20H23ClN4O4/c1-8-5-9(21)6-10-15(8)23-18(29)20(10)14-13(11(24-20)7-12(22)26)16(27)25(17(14)28)19(2,3)4/h5-6,11,13-14,24H,7H2,1-4H3,(H2,22,26)(H,23,29)
• InChIKey: TXPUQMXCQOSVCS-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.88
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	3
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-(5-tert-butyl-5'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide?

The IUPAC name of 2-(5-tert-butyl-5'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide (CID 4896646) is 2-(5-tert-butyl-5'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide.

What is the SMILES notation for 2-(5-tert-butyl-5'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide?

The canonical SMILES for 2-(5-tert-butyl-5'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide is Cc1cc(Cl)cc2c1NC(=O)C21NC(CC(N)=O)C2C(=O)N(C(C)(C)C)C(=O)C21.

What is the InChIKey of 2-(5-tert-butyl-5'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide?

The InChIKey is TXPUQMXCQOSVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O4/c1-8-5-9(21)6-10-15(8)23-18(29)20(10)14-13(11(24-20)7-12(22)26)16(27)25(17(14)28)19(2,3)4/h5-6,11,13-14,24H,7H2,1-4H3,(H2,22,26)(H,23,29).

What are the key properties of 2-(5-tert-butyl-5'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide?

2-(5-tert-butyl-5'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide has a molecular weight of 418.88 g/mol, XLogP of 1.04, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-tert-butyl-5'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide is sourced from PubChem (CID 4896646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).