[4-[(1R,3R,3aR,6aR)-2',4,6-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate

C24H23N3O5 — CID 163080403

About [4-[(1R,3R,3aR,6aR)-2',4,6-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate

[4-[(1R,3R,3aR,6aR)-2',4,6-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate (PubChem CID 163080403) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is [4-[(1R,3R,3aR,6aR)-2',4,6-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(1R,3R,3aR,6aR)-2',4,6-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate
• PubChem CID: 163080403
• Molecular Formula: C24H23N3O5
• Molecular Weight: 433.46 g/mol
• Exact Mass: 433.16
• IUPAC Name: [4-[(1R,3R,3aR,6aR)-2',4,6-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C(C)C)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C24H23N3O5/c1-12(2)20-18-19(24(26-20)16-6-4-5-7-17(16)25-23(24)31)22(30)27(21(18)29)14-8-10-15(11-9-14)32-13(3)28/h4-12,18-20,26H,1-3H3,(H,25,31)/t18-,19+,20-,24+/m1/s1
• InChIKey: IQCOJZDMHYTKKF-ZSTWQFLISA-N
• XLogP: 2.19
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.46
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(1R,3R,3aR,6aR)-2',4,6-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate?

The IUPAC name of [4-[(1R,3R,3aR,6aR)-2',4,6-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate (CID 163080403) is [4-[(1R,3R,3aR,6aR)-2',4,6-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate.

What is the SMILES notation for [4-[(1R,3R,3aR,6aR)-2',4,6-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate?

The canonical SMILES for [4-[(1R,3R,3aR,6aR)-2',4,6-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C(C)C)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1.

What is the InChIKey of [4-[(1R,3R,3aR,6aR)-2',4,6-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate?

The InChIKey is IQCOJZDMHYTKKF-ZSTWQFLISA-N. The full InChI is InChI=1S/C24H23N3O5/c1-12(2)20-18-19(24(26-20)16-6-4-5-7-17(16)25-23(24)31)22(30)27(21(18)29)14-8-10-15(11-9-14)32-13(3)28/h4-12,18-20,26H,1-3H3,(H,25,31)/t18-,19+,20-,24+/m1/s1.

What are the key properties of [4-[(1R,3R,3aR,6aR)-2',4,6-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate?

[4-[(1R,3R,3aR,6aR)-2',4,6-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate has a molecular weight of 433.46 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1R,3R,3aR,6aR)-2',4,6-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate is sourced from PubChem (CID 163080403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).