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

C25H26N3O3+ — CID 7320527

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

(1S,3R,3aR,6aR)-5-benzyl-1-methyl-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione (PubChem CID 7320527) has the molecular formula C25H26N3O3+ and a molecular weight of 416.50 g/mol. Its IUPAC name is (1S,3R,3aR,6aR)-5-benzyl-1-methyl-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1S,3R,3aR,6aR)-5-benzyl-1-methyl-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione
• PubChem CID: 7320527
• Molecular Formula: C25H26N3O3+
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.20
• IUPAC Name: (1S,3R,3aR,6aR)-5-benzyl-1-methyl-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione
• SMILES: C=C(C)CN1C(=O)[C@]2([NH2+][C@@H](C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21
• InChI: InChI=1S/C25H25N3O3/c1-15(2)13-27-19-12-8-7-11-18(19)25(24(27)31)21-20(16(3)26-25)22(29)28(23(21)30)14-17-9-5-4-6-10-17/h4-12,16,20-21,26H,1,13-14H2,2-3H3/p+1/t16-,20-,21-,25-/m0/s1
• InChIKey: GZGMLSAYZDFQMJ-NQOWGVLHSA-O
• XLogP: 1.57
• TPSA: 74.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.50
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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,6aR)-5-benzyl-1-methyl-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione?

The IUPAC name of (1S,3R,3aR,6aR)-5-benzyl-1-methyl-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione (CID 7320527) is (1S,3R,3aR,6aR)-5-benzyl-1-methyl-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione.

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

The canonical SMILES for (1S,3R,3aR,6aR)-5-benzyl-1-methyl-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione is C=C(C)CN1C(=O)[C@]2([NH2+][C@@H](C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21.

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

The InChIKey is GZGMLSAYZDFQMJ-NQOWGVLHSA-O. The full InChI is InChI=1S/C25H25N3O3/c1-15(2)13-27-19-12-8-7-11-18(19)25(24(27)31)21-20(16(3)26-25)22(29)28(23(21)30)14-17-9-5-4-6-10-17/h4-12,16,20-21,26H,1,13-14H2,2-3H3/p+1/t16-,20-,21-,25-/m0/s1.

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

(1S,3R,3aR,6aR)-5-benzyl-1-methyl-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione has a molecular weight of 416.50 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,3aR,6aR)-5-benzyl-1-methyl-1'-(2-methylprop-2-enyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 7320527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).