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

C31H28N4O4 — CID 124835718

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

(1S,3R,3aS,6aR)-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (PubChem CID 124835718) has the molecular formula C31H28N4O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is (1S,3R,3aS,6aR)-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-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-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
• PubChem CID: 124835718
• Molecular Formula: C31H28N4O4
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.21
• IUPAC Name: (1S,3R,3aS,6aR)-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
• SMILES: CC[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12
• InChI: InChI=1S/C31H28N4O4/c1-2-22-26-27(29(38)35(28(26)37)20-11-4-3-5-12-20)31(32-22)21-13-7-9-15-24(21)34(30(31)39)18-25(36)33-17-16-19-10-6-8-14-23(19)33/h3-15,22,26-27,32H,2,16-18H2,1H3/t22-,26-,27+,31-/m0/s1
• InChIKey: GDCCEAZLXYOVIS-YPAMBENBSA-N
• XLogP: 3.01
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	3.01
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 (1S,3R,3aS,6aR)-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-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-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (CID 124835718) is (1S,3R,3aS,6aR)-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-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-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-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-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is CC[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12.

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

The InChIKey is GDCCEAZLXYOVIS-YPAMBENBSA-N. The full InChI is InChI=1S/C31H28N4O4/c1-2-22-26-27(29(38)35(28(26)37)20-11-4-3-5-12-20)31(32-22)21-13-7-9-15-24(21)34(30(31)39)18-25(36)33-17-16-19-10-6-8-14-23(19)33/h3-15,22,26-27,32H,2,16-18H2,1H3/t22-,26-,27+,31-/m0/s1.

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

(1S,3R,3aS,6aR)-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione has a molecular weight of 520.59 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,3aS,6aR)-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 124835718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).