2-[(1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide

C25H25FN4O6 — CID 29053000

About 2-[(1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide

2-[(1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide (PubChem CID 29053000) has the molecular formula C25H25FN4O6 and a molecular weight of 496.50 g/mol. Its IUPAC name is 2-[(1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-fluoro-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-[(1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
• PubChem CID: 29053000
• Molecular Formula: C25H25FN4O6
• Molecular Weight: 496.50 g/mol
• Exact Mass: 496.18
• IUPAC Name: 2-[(1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
• SMILES: COc1ccc(CCN2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(N[C@@H]3CC(N)=O)C(=O)Nc3ccc(F)cc32)cc1OC
• InChI: InChI=1S/C25H25FN4O6/c1-35-17-6-3-12(9-18(17)36-2)7-8-30-22(32)20-16(11-19(27)31)29-25(21(20)23(30)33)14-10-13(26)4-5-15(14)28-24(25)34/h3-6,9-10,16,20-21,29H,7-8,11H2,1-2H3,(H2,27,31)(H,28,34)/t16-,20-,21+,25-/m1/s1
• InChIKey: OZXQHHMXGUAIRH-IJUKNHKESA-N
• XLogP: 0.68
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.50
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-fluoro-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-[(1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide (CID 29053000) is 2-[(1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-fluoro-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-[(1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-fluoro-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-[(1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide is COc1ccc(CCN2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(N[C@@H]3CC(N)=O)C(=O)Nc3ccc(F)cc32)cc1OC.

What is the InChIKey of 2-[(1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?

The InChIKey is OZXQHHMXGUAIRH-IJUKNHKESA-N. The full InChI is InChI=1S/C25H25FN4O6/c1-35-17-6-3-12(9-18(17)36-2)7-8-30-22(32)20-16(11-19(27)31)29-25(21(20)23(30)33)14-10-13(26)4-5-15(14)28-24(25)34/h3-6,9-10,16,20-21,29H,7-8,11H2,1-2H3,(H2,27,31)(H,28,34)/t16-,20-,21+,25-/m1/s1.

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

2-[(1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-fluoro-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 496.50 g/mol, XLogP of 0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-fluoro-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 29053000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).