(1R,3S,3aR,6aS)-1'-[(2-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione

C30H28FN3O4S — CID 11947454

About (1R,3S,3aR,6aS)-1'-[(2-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione

(1R,3S,3aR,6aS)-1'-[(2-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (PubChem CID 11947454) has the molecular formula C30H28FN3O4S and a molecular weight of 545.64 g/mol. Its IUPAC name is (1R,3S,3aR,6aS)-1'-[(2-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1R,3S,3aR,6aS)-1'-[(2-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
• PubChem CID: 11947454
• Molecular Formula: C30H28FN3O4S
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.18
• IUPAC Name: (1R,3S,3aR,6aS)-1'-[(2-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
• SMILES: COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(N[C@@H]3CCSC)C(=O)N(Cc3ccccc3F)c3ccccc32)cc1
• InChI: InChI=1S/C30H28FN3O4S/c1-38-20-13-11-19(12-14-20)34-27(35)25-23(15-16-39-2)32-30(26(25)28(34)36)21-8-4-6-10-24(21)33(29(30)37)17-18-7-3-5-9-22(18)31/h3-14,23,25-26,32H,15-17H2,1-2H3/t23-,25-,26+,30-/m1/s1
• InChIKey: QXDXCFYVNWKEGW-YKEGNUIGSA-N
• XLogP: 4.11
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
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 (1R,3S,3aR,6aS)-1'-[(2-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?

The IUPAC name of (1R,3S,3aR,6aS)-1'-[(2-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (CID 11947454) is (1R,3S,3aR,6aS)-1'-[(2-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.

What is the SMILES notation for (1R,3S,3aR,6aS)-1'-[(2-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?

The canonical SMILES for (1R,3S,3aR,6aS)-1'-[(2-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(N[C@@H]3CCSC)C(=O)N(Cc3ccccc3F)c3ccccc32)cc1.

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

The InChIKey is QXDXCFYVNWKEGW-YKEGNUIGSA-N. The full InChI is InChI=1S/C30H28FN3O4S/c1-38-20-13-11-19(12-14-20)34-27(35)25-23(15-16-39-2)32-30(26(25)28(34)36)21-8-4-6-10-24(21)33(29(30)37)17-18-7-3-5-9-22(18)31/h3-14,23,25-26,32H,15-17H2,1-2H3/t23-,25-,26+,30-/m1/s1.

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

(1R,3S,3aR,6aS)-1'-[(2-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione has a molecular weight of 545.64 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,3aR,6aS)-1'-[(2-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 11947454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).