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

C23H21ClN4O4 — CID 4885908

About 2-(5-benzyl-6'-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-benzyl-6'-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 4885908) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is 2-(5-benzyl-6'-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-benzyl-6'-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: 4885908
• Molecular Formula: C23H21ClN4O4
• Molecular Weight: 452.90 g/mol
• Exact Mass: 452.13
• IUPAC Name: 2-(5-benzyl-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide
• SMILES: Cc1c(Cl)ccc2c1NC(=O)C21NC(CC(N)=O)C2C(=O)N(Cc3ccccc3)C(=O)C21
• InChI: InChI=1S/C23H21ClN4O4/c1-11-14(24)8-7-13-19(11)26-22(32)23(13)18-17(15(27-23)9-16(25)29)20(30)28(21(18)31)10-12-5-3-2-4-6-12/h2-8,15,17-18,27H,9-10H2,1H3,(H2,25,29)(H,26,32)
• InChIKey: OQIFGHCCGGCTNG-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.90
LogP ≤ 5	1.44
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-benzyl-6'-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-benzyl-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide (CID 4885908) is 2-(5-benzyl-6'-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-benzyl-6'-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-benzyl-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide is Cc1c(Cl)ccc2c1NC(=O)C21NC(CC(N)=O)C2C(=O)N(Cc3ccccc3)C(=O)C21.

What is the InChIKey of 2-(5-benzyl-6'-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 OQIFGHCCGGCTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c1-11-14(24)8-7-13-19(11)26-22(32)23(13)18-17(15(27-23)9-16(25)29)20(30)28(21(18)31)10-12-5-3-2-4-6-12/h2-8,15,17-18,27H,9-10H2,1H3,(H2,25,29)(H,26,32).

What are the key properties of 2-(5-benzyl-6'-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-benzyl-6'-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 452.90 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-benzyl-6'-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 4885908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).