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

C23H22N4O5 — CID 29094037

About 2-[(1S,3S,3aR,6aS)-5-[(2-methoxyphenyl)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)-5-[(2-methoxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide (PubChem CID 29094037) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is 2-[(1S,3S,3aR,6aS)-5-[(2-methoxyphenyl)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)-5-[(2-methoxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
• PubChem CID: 29094037
• Molecular Formula: C23H22N4O5
• Molecular Weight: 434.45 g/mol
• Exact Mass: 434.16
• IUPAC Name: 2-[(1S,3S,3aR,6aS)-5-[(2-methoxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
• SMILES: COc1ccccc1CN1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
• InChI: InChI=1S/C23H22N4O5/c1-32-16-9-5-2-6-12(16)11-27-20(29)18-15(10-17(24)28)26-23(19(18)21(27)30)13-7-3-4-8-14(13)25-22(23)31/h2-9,15,18-19,26H,10-11H2,1H3,(H2,24,28)(H,25,31)/t15-,18+,19-,23+/m0/s1
• InChIKey: ZZJWFNNADHQXDH-NSNOHRKYSA-N
• XLogP: 0.49
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.45
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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)-5-[(2-methoxyphenyl)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)-5-[(2-methoxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide (CID 29094037) is 2-[(1S,3S,3aR,6aS)-5-[(2-methoxyphenyl)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)-5-[(2-methoxyphenyl)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)-5-[(2-methoxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide is COc1ccccc1CN1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O.

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

The InChIKey is ZZJWFNNADHQXDH-NSNOHRKYSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-32-16-9-5-2-6-12(16)11-27-20(29)18-15(10-17(24)28)26-23(19(18)21(27)30)13-7-3-4-8-14(13)25-22(23)31/h2-9,15,18-19,26H,10-11H2,1H3,(H2,24,28)(H,25,31)/t15-,18+,19-,23+/m0/s1.

What are the key properties of 2-[(1S,3S,3aR,6aS)-5-[(2-methoxyphenyl)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)-5-[(2-methoxyphenyl)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 434.45 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3S,3aR,6aS)-5-[(2-methoxyphenyl)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 29094037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).