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

C24H23N3O3 — CID 7235983

About (1S,3R,3aR,6aS)-5-benzyl-1-methyl-1'-prop-2-enylspiro[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'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (PubChem CID 7235983) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is (1S,3R,3aR,6aS)-5-benzyl-1-methyl-1'-prop-2-enylspiro[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'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
• PubChem CID: 7235983
• Molecular Formula: C24H23N3O3
• Molecular Weight: 401.47 g/mol
• Exact Mass: 401.17
• IUPAC Name: (1S,3R,3aR,6aS)-5-benzyl-1-methyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
• SMILES: C=CCN1C(=O)[C@]2(N[C@@H](C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21
• InChI: InChI=1S/C24H23N3O3/c1-3-13-26-18-12-8-7-11-17(18)24(23(26)30)20-19(15(2)25-24)21(28)27(22(20)29)14-16-9-5-4-6-10-16/h3-12,15,19-20,25H,1,13-14H2,2H3/t15-,19+,20-,24-/m0/s1
• InChIKey: GSOBDHZUUAHYTL-ODSAXCBOSA-N
• XLogP: 2.21
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.47
LogP ≤ 5	2.21
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)-5-benzyl-1-methyl-1'-prop-2-enylspiro[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'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (CID 7235983) is (1S,3R,3aR,6aS)-5-benzyl-1-methyl-1'-prop-2-enylspiro[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'-prop-2-enylspiro[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'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is C=CCN1C(=O)[C@]2(N[C@@H](C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21.

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

The InChIKey is GSOBDHZUUAHYTL-ODSAXCBOSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-3-13-26-18-12-8-7-11-17(18)24(23(26)30)20-19(15(2)25-24)21(28)27(22(20)29)14-16-9-5-4-6-10-16/h3-12,15,19-20,25H,1,13-14H2,2H3/t15-,19+,20-,24-/m0/s1.

What are the key properties of (1S,3R,3aR,6aS)-5-benzyl-1-methyl-1'-prop-2-enylspiro[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'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione has a molecular weight of 401.47 g/mol, XLogP of 2.21, 4 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'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 7235983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).