(1S,3R,3aS,6aR)-1-(2-methylsulfanylethyl)-1'-(2-morpholin-4-yl-2-oxoethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione

C28H30N4O5S — CID 124783850

About (1S,3R,3aS,6aR)-1-(2-methylsulfanylethyl)-1'-(2-morpholin-4-yl-2-oxoethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione

(1S,3R,3aS,6aR)-1-(2-methylsulfanylethyl)-1'-(2-morpholin-4-yl-2-oxoethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (PubChem CID 124783850) has the molecular formula C28H30N4O5S and a molecular weight of 534.64 g/mol. Its IUPAC name is (1S,3R,3aS,6aR)-1-(2-methylsulfanylethyl)-1'-(2-morpholin-4-yl-2-oxoethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1S,3R,3aS,6aR)-1-(2-methylsulfanylethyl)-1'-(2-morpholin-4-yl-2-oxoethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
• PubChem CID: 124783850
• Molecular Formula: C28H30N4O5S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.19
• IUPAC Name: (1S,3R,3aS,6aR)-1-(2-methylsulfanylethyl)-1'-(2-morpholin-4-yl-2-oxoethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
• SMILES: CSCC[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCOCC3)c3ccccc32)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12
• InChI: InChI=1S/C28H30N4O5S/c1-38-16-11-20-23-24(26(35)32(25(23)34)18-7-3-2-4-8-18)28(29-20)19-9-5-6-10-21(19)31(27(28)36)17-22(33)30-12-14-37-15-13-30/h2-10,20,23-24,29H,11-17H2,1H3/t20-,23-,24+,28-/m0/s1
• InChIKey: VAQRAIRRIIFXAS-MSCFRCFQSA-N
• XLogP: 1.62
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aS,6aR)-1-(2-methylsulfanylethyl)-1'-(2-morpholin-4-yl-2-oxoethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?

The IUPAC name of (1S,3R,3aS,6aR)-1-(2-methylsulfanylethyl)-1'-(2-morpholin-4-yl-2-oxoethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (CID 124783850) is (1S,3R,3aS,6aR)-1-(2-methylsulfanylethyl)-1'-(2-morpholin-4-yl-2-oxoethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.

What is the SMILES notation for (1S,3R,3aS,6aR)-1-(2-methylsulfanylethyl)-1'-(2-morpholin-4-yl-2-oxoethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?

The canonical SMILES for (1S,3R,3aS,6aR)-1-(2-methylsulfanylethyl)-1'-(2-morpholin-4-yl-2-oxoethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is CSCC[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCOCC3)c3ccccc32)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12.

What is the InChIKey of (1S,3R,3aS,6aR)-1-(2-methylsulfanylethyl)-1'-(2-morpholin-4-yl-2-oxoethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?

The InChIKey is VAQRAIRRIIFXAS-MSCFRCFQSA-N. The full InChI is InChI=1S/C28H30N4O5S/c1-38-16-11-20-23-24(26(35)32(25(23)34)18-7-3-2-4-8-18)28(29-20)19-9-5-6-10-21(19)31(27(28)36)17-22(33)30-12-14-37-15-13-30/h2-10,20,23-24,29H,11-17H2,1H3/t20-,23-,24+,28-/m0/s1.

What are the key properties of (1S,3R,3aS,6aR)-1-(2-methylsulfanylethyl)-1'-(2-morpholin-4-yl-2-oxoethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?

(1S,3R,3aS,6aR)-1-(2-methylsulfanylethyl)-1'-(2-morpholin-4-yl-2-oxoethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione has a molecular weight of 534.64 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,3aS,6aR)-1-(2-methylsulfanylethyl)-1'-(2-morpholin-4-yl-2-oxoethyl)-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 124783850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).