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

C23H20ClFN4O4 — CID 2039079

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

2-[(1S,3S,3aR,6aS)-7'-chloro-5-[(4-fluorophenyl)methyl]-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide (PubChem CID 2039079) has the molecular formula C23H20ClFN4O4 and a molecular weight of 470.89 g/mol. Its IUPAC name is 2-[(1S,3S,3aR,6aS)-7'-chloro-5-[(4-fluorophenyl)methyl]-5'-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-[(1S,3S,3aR,6aS)-7'-chloro-5-[(4-fluorophenyl)methyl]-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
• PubChem CID: 2039079
• Molecular Formula: C23H20ClFN4O4
• Molecular Weight: 470.89 g/mol
• Exact Mass: 470.12
• IUPAC Name: 2-[(1S,3S,3aR,6aS)-7'-chloro-5-[(4-fluorophenyl)methyl]-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
• SMILES: Cc1cc(Cl)c2c(c1)[C@]1(N[C@@H](CC(N)=O)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]31)C(=O)N2
• InChI: InChI=1S/C23H20ClFN4O4/c1-10-6-13-19(14(24)7-10)27-22(33)23(13)18-17(15(28-23)8-16(26)30)20(31)29(21(18)32)9-11-2-4-12(25)5-3-11/h2-7,15,17-18,28H,8-9H2,1H3,(H2,26,30)(H,27,33)/t15-,17+,18-,23+/m0/s1
• InChIKey: POBTUOSSPLAQCR-XQNUDUSMSA-N
• XLogP: 1.58
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.89
LogP ≤ 5	1.58
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-[(1S,3S,3aR,6aS)-7'-chloro-5-[(4-fluorophenyl)methyl]-5'-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-[(1S,3S,3aR,6aS)-7'-chloro-5-[(4-fluorophenyl)methyl]-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide (CID 2039079) is 2-[(1S,3S,3aR,6aS)-7'-chloro-5-[(4-fluorophenyl)methyl]-5'-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-[(1S,3S,3aR,6aS)-7'-chloro-5-[(4-fluorophenyl)methyl]-5'-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-[(1S,3S,3aR,6aS)-7'-chloro-5-[(4-fluorophenyl)methyl]-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide is Cc1cc(Cl)c2c(c1)[C@]1(N[C@@H](CC(N)=O)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]31)C(=O)N2.

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

The InChIKey is POBTUOSSPLAQCR-XQNUDUSMSA-N. The full InChI is InChI=1S/C23H20ClFN4O4/c1-10-6-13-19(14(24)7-10)27-22(33)23(13)18-17(15(28-23)8-16(26)30)20(31)29(21(18)32)9-11-2-4-12(25)5-3-11/h2-7,15,17-18,28H,8-9H2,1H3,(H2,26,30)(H,27,33)/t15-,17+,18-,23+/m0/s1.

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

2-[(1S,3S,3aR,6aS)-7'-chloro-5-[(4-fluorophenyl)methyl]-5'-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 470.89 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3S,3aR,6aS)-7'-chloro-5-[(4-fluorophenyl)methyl]-5'-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 2039079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).