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

C22H17ClFN3O5 — CID 4889454

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

3-[5-(3-chloro-4-fluorophenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid (PubChem CID 4889454) has the molecular formula C22H17ClFN3O5 and a molecular weight of 457.85 g/mol. Its IUPAC name is 3-[5-(3-chloro-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
• PubChem CID: 4889454
• Molecular Formula: C22H17ClFN3O5
• Molecular Weight: 457.85 g/mol
• Exact Mass: 457.08
• IUPAC Name: 3-[5-(3-chloro-4-fluorophenyl)-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)Nc3ccccc32)C2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C12
• InChI: InChI=1S/C22H17ClFN3O5/c23-12-9-10(5-6-13(12)24)27-19(30)17-15(7-8-16(28)29)26-22(18(17)20(27)31)11-3-1-2-4-14(11)25-21(22)32/h1-6,9,15,17-18,26H,7-8H2,(H,25,32)(H,28,29)
• InChIKey: PPSPCRFSBHAVLC-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 115.81 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	457.85
LogP ≤ 5	2.27
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-(3-chloro-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid (CID 4889454) is 3-[5-(3-chloro-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-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)Nc3ccccc32)C2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C12.

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

The InChIKey is PPSPCRFSBHAVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O5/c23-12-9-10(5-6-13(12)24)27-19(30)17-15(7-8-16(28)29)26-22(18(17)20(27)31)11-3-1-2-4-14(11)25-21(22)32/h1-6,9,15,17-18,26H,7-8H2,(H,25,32)(H,28,29).

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

3-[5-(3-chloro-4-fluorophenyl)-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 457.85 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(3-chloro-4-fluorophenyl)-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 4889454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).