methyl 2-[(1S,3R,3aR,6aR)-1-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate

C28H23N3O5 — CID 6352835

About methyl 2-[(1S,3R,3aR,6aR)-1-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate

methyl 2-[(1S,3R,3aR,6aR)-1-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate (PubChem CID 6352835) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is methyl 2-[(1S,3R,3aR,6aR)-1-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[(1S,3R,3aR,6aR)-1-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
• PubChem CID: 6352835
• Molecular Formula: C28H23N3O5
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.16
• IUPAC Name: methyl 2-[(1S,3R,3aR,6aR)-1-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
• SMILES: COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
• InChI: InChI=1S/C28H23N3O5/c1-36-26(34)17-11-5-8-14-21(17)31-24(32)22-20(15-16-9-3-2-4-10-16)30-28(23(22)25(31)33)18-12-6-7-13-19(18)29-27(28)35/h2-14,20,22-23,30H,15H2,1H3,(H,29,35)/t20-,22-,23-,28-/m0/s1
• InChIKey: GYISMPPKWPQJOZ-JDTQKYGDSA-N
• XLogP: 2.64
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3R,3aR,6aR)-1-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate?

The IUPAC name of methyl 2-[(1S,3R,3aR,6aR)-1-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate (CID 6352835) is methyl 2-[(1S,3R,3aR,6aR)-1-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate.

What is the SMILES notation for methyl 2-[(1S,3R,3aR,6aR)-1-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate?

The canonical SMILES for methyl 2-[(1S,3R,3aR,6aR)-1-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate is COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O.

What is the InChIKey of methyl 2-[(1S,3R,3aR,6aR)-1-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate?

The InChIKey is GYISMPPKWPQJOZ-JDTQKYGDSA-N. The full InChI is InChI=1S/C28H23N3O5/c1-36-26(34)17-11-5-8-14-21(17)31-24(32)22-20(15-16-9-3-2-4-10-16)30-28(23(22)25(31)33)18-12-6-7-13-19(18)29-27(28)35/h2-14,20,22-23,30H,15H2,1H3,(H,29,35)/t20-,22-,23-,28-/m0/s1.

What are the key properties of methyl 2-[(1S,3R,3aR,6aR)-1-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate?

methyl 2-[(1S,3R,3aR,6aR)-1-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate has a molecular weight of 481.51 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,3R,3aR,6aR)-1-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate is sourced from PubChem (CID 6352835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).