[4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate

C32H28N4O5 — CID 98170563

About [4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate

[4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate (PubChem CID 98170563) has the molecular formula C32H28N4O5 and a molecular weight of 548.60 g/mol. Its IUPAC name is [4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate
• PubChem CID: 98170563
• Molecular Formula: C32H28N4O5
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.21
• IUPAC Name: [4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[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](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C32H28N4O5/c1-16-12-17(2)28-23(13-16)32(31(40)34-28)27-26(25(35-32)14-19-15-33-24-7-5-4-6-22(19)24)29(38)36(30(27)39)20-8-10-21(11-9-20)41-18(3)37/h4-13,15,25-27,33,35H,14H2,1-3H3,(H,34,40)/t25-,26+,27-,32-/m0/s1
• InChIKey: XGQZEHCONMMZNW-XTQYNZLPSA-N
• XLogP: 3.88
• TPSA: 120.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
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-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate?

The IUPAC name of [4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate (CID 98170563) is [4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate.

What is the SMILES notation for [4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate?

The canonical SMILES for [4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[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](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)cc1.

What is the InChIKey of [4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate?

The InChIKey is XGQZEHCONMMZNW-XTQYNZLPSA-N. The full InChI is InChI=1S/C32H28N4O5/c1-16-12-17(2)28-23(13-16)32(31(40)34-28)27-26(25(35-32)14-19-15-33-24-7-5-4-6-22(19)24)29(38)36(30(27)39)20-8-10-21(11-9-20)41-18(3)37/h4-13,15,25-27,33,35H,14H2,1-3H3,(H,34,40)/t25-,26+,27-,32-/m0/s1.

What are the key properties of [4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate?

[4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate has a molecular weight of 548.60 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate is sourced from PubChem (CID 98170563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).