3-[5'-chloro-5-[(4-fluorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid

C23H19ClFN3O5 — CID 4908199

About 3-[5'-chloro-5-[(4-fluorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid

3-[5'-chloro-5-[(4-fluorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid (PubChem CID 4908199) has the molecular formula C23H19ClFN3O5 and a molecular weight of 471.87 g/mol. Its IUPAC name is 3-[5'-chloro-5-[(4-fluorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5'-chloro-5-[(4-fluorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
• PubChem CID: 4908199
• Molecular Formula: C23H19ClFN3O5
• Molecular Weight: 471.87 g/mol
• Exact Mass: 471.10
• IUPAC Name: 3-[5'-chloro-5-[(4-fluorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
• SMILES: O=C(O)CCC1NC2(C(=O)Nc3ccc(Cl)cc32)C2C(=O)N(Cc3ccc(F)cc3)C(=O)C12
• InChI: InChI=1S/C23H19ClFN3O5/c24-12-3-6-15-14(9-12)23(22(33)26-15)19-18(16(27-23)7-8-17(29)30)20(31)28(21(19)32)10-11-1-4-13(25)5-2-11/h1-6,9,16,18-19,27H,7-8,10H2,(H,26,33)(H,29,30)
• InChIKey: IFPSCLKSZIJMIC-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.87
LogP ≤ 5	2.26
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 3-[5'-chloro-5-[(4-fluorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid?

The IUPAC name of 3-[5'-chloro-5-[(4-fluorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid (CID 4908199) is 3-[5'-chloro-5-[(4-fluorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid.

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

The canonical SMILES for 3-[5'-chloro-5-[(4-fluorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid is O=C(O)CCC1NC2(C(=O)Nc3ccc(Cl)cc32)C2C(=O)N(Cc3ccc(F)cc3)C(=O)C12.

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

The InChIKey is IFPSCLKSZIJMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O5/c24-12-3-6-15-14(9-12)23(22(33)26-15)19-18(16(27-23)7-8-17(29)30)20(31)28(21(19)32)10-11-1-4-13(25)5-2-11/h1-6,9,16,18-19,27H,7-8,10H2,(H,26,33)(H,29,30).

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

3-[5'-chloro-5-[(4-fluorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid has a molecular weight of 471.87 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5'-chloro-5-[(4-fluorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid is sourced from PubChem (CID 4908199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).