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

C30H27N3O3 — CID 51543964

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

(1S,3R,3aR,6aS)-5-benzyl-1-methyl-1'-[(Z)-3-phenylprop-2-enyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (PubChem CID 51543964) has the molecular formula C30H27N3O3 and a molecular weight of 477.56 g/mol. Its IUPAC name is (1S,3R,3aR,6aS)-5-benzyl-1-methyl-1'-[(Z)-3-phenylprop-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)-5-benzyl-1-methyl-1'-[(Z)-3-phenylprop-2-enyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
• PubChem CID: 51543964
• Molecular Formula: C30H27N3O3
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.21
• IUPAC Name: (1S,3R,3aR,6aS)-5-benzyl-1-methyl-1'-[(Z)-3-phenylprop-2-enyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
• SMILES: C[C@@H]1N[C@]2(C(=O)N(C/C=C\c3ccccc3)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12
• InChI: InChI=1S/C30H27N3O3/c1-20-25-26(28(35)33(27(25)34)19-22-13-6-3-7-14-22)30(31-20)23-16-8-9-17-24(23)32(29(30)36)18-10-15-21-11-4-2-5-12-21/h2-17,20,25-26,31H,18-19H2,1H3/b15-10-/t20-,25+,26-,30-/m0/s1
• InChIKey: OURVWVSOGZDWRJ-FEDLBCIVSA-N
• XLogP: 3.73
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
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 (1S,3R,3aR,6aS)-5-benzyl-1-methyl-1'-[(Z)-3-phenylprop-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)-5-benzyl-1-methyl-1'-[(Z)-3-phenylprop-2-enyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (CID 51543964) is (1S,3R,3aR,6aS)-5-benzyl-1-methyl-1'-[(Z)-3-phenylprop-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)-5-benzyl-1-methyl-1'-[(Z)-3-phenylprop-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)-5-benzyl-1-methyl-1'-[(Z)-3-phenylprop-2-enyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is C[C@@H]1N[C@]2(C(=O)N(C/C=C\c3ccccc3)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12.

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

The InChIKey is OURVWVSOGZDWRJ-FEDLBCIVSA-N. The full InChI is InChI=1S/C30H27N3O3/c1-20-25-26(28(35)33(27(25)34)19-22-13-6-3-7-14-22)30(31-20)23-16-8-9-17-24(23)32(29(30)36)18-10-15-21-11-4-2-5-12-21/h2-17,20,25-26,31H,18-19H2,1H3/b15-10-/t20-,25+,26-,30-/m0/s1.

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

(1S,3R,3aR,6aS)-5-benzyl-1-methyl-1'-[(Z)-3-phenylprop-2-enyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione has a molecular weight of 477.56 g/mol, XLogP of 3.73, 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)-5-benzyl-1-methyl-1'-[(Z)-3-phenylprop-2-enyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 51543964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).