(3aS,4S,8aR,8bS)-1'-benzyl-2-[3-(trifluoromethyl)phenyl]spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione

C30H24F3N3O3 — CID 98076307

About (3aS,4S,8aR,8bS)-1'-benzyl-2-[3-(trifluoromethyl)phenyl]spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione

(3aS,4S,8aR,8bS)-1'-benzyl-2-[3-(trifluoromethyl)phenyl]spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione (PubChem CID 98076307) has the molecular formula C30H24F3N3O3 and a molecular weight of 531.53 g/mol. Its IUPAC name is (3aS,4S,8aR,8bS)-1'-benzyl-2-[3-(trifluoromethyl)phenyl]spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione.

Molecular Properties

• Compound Name: (3aS,4S,8aR,8bS)-1'-benzyl-2-[3-(trifluoromethyl)phenyl]spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
• PubChem CID: 98076307
• Molecular Formula: C30H24F3N3O3
• Molecular Weight: 531.53 g/mol
• Exact Mass: 531.18
• IUPAC Name: (3aS,4S,8aR,8bS)-1'-benzyl-2-[3-(trifluoromethyl)phenyl]spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
• SMILES: O=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C30H24F3N3O3/c31-30(32,33)19-10-6-11-20(16-19)36-26(37)24-23-14-7-15-35(23)29(25(24)27(36)38)21-12-4-5-13-22(21)34(28(29)39)17-18-8-2-1-3-9-18/h1-6,8-13,16,23-25H,7,14-15,17H2/t23-,24-,25-,29-/m1/s1
• InChIKey: XPHWSLMTNITVDN-DOUCHOMGSA-N
• XLogP: 4.73
• TPSA: 60.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.53
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,8aR,8bS)-1'-benzyl-2-[3-(trifluoromethyl)phenyl]spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione?

The IUPAC name of (3aS,4S,8aR,8bS)-1'-benzyl-2-[3-(trifluoromethyl)phenyl]spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione (CID 98076307) is (3aS,4S,8aR,8bS)-1'-benzyl-2-[3-(trifluoromethyl)phenyl]spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione.

What is the SMILES notation for (3aS,4S,8aR,8bS)-1'-benzyl-2-[3-(trifluoromethyl)phenyl]spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione?

The canonical SMILES for (3aS,4S,8aR,8bS)-1'-benzyl-2-[3-(trifluoromethyl)phenyl]spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione is O=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of (3aS,4S,8aR,8bS)-1'-benzyl-2-[3-(trifluoromethyl)phenyl]spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione?

The InChIKey is XPHWSLMTNITVDN-DOUCHOMGSA-N. The full InChI is InChI=1S/C30H24F3N3O3/c31-30(32,33)19-10-6-11-20(16-19)36-26(37)24-23-14-7-15-35(23)29(25(24)27(36)38)21-12-4-5-13-22(21)34(28(29)39)17-18-8-2-1-3-9-18/h1-6,8-13,16,23-25H,7,14-15,17H2/t23-,24-,25-,29-/m1/s1.

What are the key properties of (3aS,4S,8aR,8bS)-1'-benzyl-2-[3-(trifluoromethyl)phenyl]spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione?

(3aS,4S,8aR,8bS)-1'-benzyl-2-[3-(trifluoromethyl)phenyl]spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione has a molecular weight of 531.53 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,8aR,8bS)-1'-benzyl-2-[3-(trifluoromethyl)phenyl]spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione is sourced from PubChem (CID 98076307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).