3-[5'-fluoro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid

C24H22FN3O5 — CID 4902071

About 3-[5'-fluoro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid

3-[5'-fluoro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid (PubChem CID 4902071) has the molecular formula C24H22FN3O5 and a molecular weight of 451.45 g/mol. Its IUPAC name is 3-[5'-fluoro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5'-fluoro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
• PubChem CID: 4902071
• Molecular Formula: C24H22FN3O5
• Molecular Weight: 451.45 g/mol
• Exact Mass: 451.15
• IUPAC Name: 3-[5'-fluoro-2',4,6-trioxo-5-(2-phenylethyl)spiro[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(F)cc32)C2C(=O)N(CCc3ccccc3)C(=O)C12
• InChI: InChI=1S/C24H22FN3O5/c25-14-6-7-16-15(12-14)24(23(33)26-16)20-19(17(27-24)8-9-18(29)30)21(31)28(22(20)32)11-10-13-4-2-1-3-5-13/h1-7,12,17,19-20,27H,8-11H2,(H,26,33)(H,29,30)
• InChIKey: QCWOALXBNDMMTD-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.45
LogP ≤ 5	1.65
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'-fluoro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid?

The IUPAC name of 3-[5'-fluoro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid (CID 4902071) is 3-[5'-fluoro-2',4,6-trioxo-5-(2-phenylethyl)spiro[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'-fluoro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid?

The canonical SMILES for 3-[5'-fluoro-2',4,6-trioxo-5-(2-phenylethyl)spiro[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(F)cc32)C2C(=O)N(CCc3ccccc3)C(=O)C12.

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

The InChIKey is QCWOALXBNDMMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O5/c25-14-6-7-16-15(12-14)24(23(33)26-16)20-19(17(27-24)8-9-18(29)30)21(31)28(22(20)32)11-10-13-4-2-1-3-5-13/h1-7,12,17,19-20,27H,8-11H2,(H,26,33)(H,29,30).

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

3-[5'-fluoro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid has a molecular weight of 451.45 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5'-fluoro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid is sourced from PubChem (CID 4902071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).