(1S,3R,3aR,6aS)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione

C30H26ClN3O3 — CID 42554504

About (1S,3R,3aR,6aS)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione

(1S,3R,3aR,6aS)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (PubChem CID 42554504) has the molecular formula C30H26ClN3O3 and a molecular weight of 512.01 g/mol. Its IUPAC name is (1S,3R,3aR,6aS)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1S,3R,3aR,6aS)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
• PubChem CID: 42554504
• Molecular Formula: C30H26ClN3O3
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.17
• IUPAC Name: (1S,3R,3aR,6aS)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
• SMILES: C=C(C)CN1C(=O)[C@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)c2ccccc21
• InChI: InChI=1S/C30H26ClN3O3/c1-18(2)17-33-24-14-7-6-13-22(24)30(29(33)37)26-25(23(32-30)15-19-9-4-3-5-10-19)27(35)34(28(26)36)21-12-8-11-20(31)16-21/h3-14,16,23,25-26,32H,1,15,17H2,2H3/t23-,25+,26-,30-/m0/s1
• InChIKey: HTPUQDFPACVWLH-YXMNTCDSSA-N
• XLogP: 4.48
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,6aS)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?

The IUPAC name of (1S,3R,3aR,6aS)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (CID 42554504) is (1S,3R,3aR,6aS)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.

What is the SMILES notation for (1S,3R,3aR,6aS)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?

The canonical SMILES for (1S,3R,3aR,6aS)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is C=C(C)CN1C(=O)[C@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)c2ccccc21.

What is the InChIKey of (1S,3R,3aR,6aS)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?

The InChIKey is HTPUQDFPACVWLH-YXMNTCDSSA-N. The full InChI is InChI=1S/C30H26ClN3O3/c1-18(2)17-33-24-14-7-6-13-22(24)30(29(33)37)26-25(23(32-30)15-19-9-4-3-5-10-19)27(35)34(28(26)36)21-12-8-11-20(31)16-21/h3-14,16,23,25-26,32H,1,15,17H2,2H3/t23-,25+,26-,30-/m0/s1.

What are the key properties of (1S,3R,3aR,6aS)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?

(1S,3R,3aR,6aS)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione has a molecular weight of 512.01 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,3aR,6aS)-1-benzyl-5-(3-chlorophenyl)-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 42554504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).