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

C37H32N4O4 — CID 98067068

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

(1S,3R,3aR,6aS)-1,5-dibenzyl-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (PubChem CID 98067068) has the molecular formula C37H32N4O4 and a molecular weight of 596.69 g/mol. Its IUPAC name is (1S,3R,3aR,6aS)-1,5-dibenzyl-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1S,3R,3aR,6aS)-1,5-dibenzyl-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
• PubChem CID: 98067068
• Molecular Formula: C37H32N4O4
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.24
• IUPAC Name: (1S,3R,3aR,6aS)-1,5-dibenzyl-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
• SMILES: O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)N(CC(=O)N4CCc5ccccc54)c4ccccc43)[C@@H]2C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C37H32N4O4/c42-31(39-20-19-26-15-7-9-17-29(26)39)23-40-30-18-10-8-16-27(30)37(36(40)45)33-32(28(38-37)21-24-11-3-1-4-12-24)34(43)41(35(33)44)22-25-13-5-2-6-14-25/h1-18,28,32-33,38H,19-23H2/t28-,32+,33-,37-/m0/s1
• InChIKey: YGUJCLINQPHMLA-ILQCLMRVSA-N
• XLogP: 3.83
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	3.83
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,3aR,6aS)-1,5-dibenzyl-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?

The IUPAC name of (1S,3R,3aR,6aS)-1,5-dibenzyl-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (CID 98067068) is (1S,3R,3aR,6aS)-1,5-dibenzyl-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.

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

The canonical SMILES for (1S,3R,3aR,6aS)-1,5-dibenzyl-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)N(CC(=O)N4CCc5ccccc54)c4ccccc43)[C@@H]2C(=O)N1Cc1ccccc1.

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

The InChIKey is YGUJCLINQPHMLA-ILQCLMRVSA-N. The full InChI is InChI=1S/C37H32N4O4/c42-31(39-20-19-26-15-7-9-17-29(26)39)23-40-30-18-10-8-16-27(30)37(36(40)45)33-32(28(38-37)21-24-11-3-1-4-12-24)34(43)41(35(33)44)22-25-13-5-2-6-14-25/h1-18,28,32-33,38H,19-23H2/t28-,32+,33-,37-/m0/s1.

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

(1S,3R,3aR,6aS)-1,5-dibenzyl-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione has a molecular weight of 596.69 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,3aR,6aS)-1,5-dibenzyl-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 98067068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).