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

C27H30ClN3O3S — CID 51506972

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

(1R,3S,3aR,6aS)-5-butyl-1'-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (PubChem CID 51506972) has the molecular formula C27H30ClN3O3S and a molecular weight of 512.08 g/mol. Its IUPAC name is (1R,3S,3aR,6aS)-5-butyl-1'-[(2-chlorophenyl)methyl]-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)-5-butyl-1'-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
• PubChem CID: 51506972
• Molecular Formula: C27H30ClN3O3S
• Molecular Weight: 512.08 g/mol
• Exact Mass: 511.17
• IUPAC Name: (1R,3S,3aR,6aS)-5-butyl-1'-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
• SMILES: CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2CCSC)C(=O)N(Cc2ccccc2Cl)c2ccccc21
• InChI: InChI=1S/C27H30ClN3O3S/c1-3-4-14-30-24(32)22-20(13-15-35-2)29-27(23(22)25(30)33)18-10-6-8-12-21(18)31(26(27)34)16-17-9-5-7-11-19(17)28/h5-12,20,22-23,29H,3-4,13-16H2,1-2H3/t20-,22-,23+,27-/m1/s1
• InChIKey: IAIXAIAYQAHPPU-NFEIJPORSA-N
• XLogP: 4.21
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.08
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,6aS)-5-butyl-1'-[(2-chlorophenyl)methyl]-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)-5-butyl-1'-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (CID 51506972) is (1R,3S,3aR,6aS)-5-butyl-1'-[(2-chlorophenyl)methyl]-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)-5-butyl-1'-[(2-chlorophenyl)methyl]-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)-5-butyl-1'-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2CCSC)C(=O)N(Cc2ccccc2Cl)c2ccccc21.

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

The InChIKey is IAIXAIAYQAHPPU-NFEIJPORSA-N. The full InChI is InChI=1S/C27H30ClN3O3S/c1-3-4-14-30-24(32)22-20(13-15-35-2)29-27(23(22)25(30)33)18-10-6-8-12-21(18)31(26(27)34)16-17-9-5-7-11-19(17)28/h5-12,20,22-23,29H,3-4,13-16H2,1-2H3/t20-,22-,23+,27-/m1/s1.

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

(1R,3S,3aR,6aS)-5-butyl-1'-[(2-chlorophenyl)methyl]-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 512.08 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,3aR,6aS)-5-butyl-1'-[(2-chlorophenyl)methyl]-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 51506972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).