(1R,3S,3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7'-ethyl-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C32H28N4O5 — CID 124835482

About (1R,3S,3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7'-ethyl-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1R,3S,3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7'-ethyl-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 124835482) has the molecular formula C32H28N4O5 and a molecular weight of 548.60 g/mol. Its IUPAC name is (1R,3S,3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7'-ethyl-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1R,3S,3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7'-ethyl-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 124835482
• Molecular Formula: C32H28N4O5
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.21
• IUPAC Name: (1R,3S,3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7'-ethyl-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• SMILES: CCc1cccc2c1NC(=O)[C@@]21N[C@H](Cc2c[nH]c3ccccc23)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21
• InChI: InChI=1S/C32H28N4O5/c1-2-17-6-5-8-21-28(17)34-31(39)32(21)27-26(23(35-32)14-18-16-33-22-9-4-3-7-20(18)22)29(37)36(30(27)38)19-10-11-24-25(15-19)41-13-12-40-24/h3-11,15-16,23,26-27,33,35H,2,12-14H2,1H3,(H,34,39)/t23-,26+,27+,32-/m1/s1
• InChIKey: UUTVXPBLASTPMZ-NIJAFAIASA-N
• XLogP: 3.67
• TPSA: 112.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
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,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7'-ethyl-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The IUPAC name of (1R,3S,3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7'-ethyl-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 124835482) is (1R,3S,3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7'-ethyl-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

What is the SMILES notation for (1R,3S,3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7'-ethyl-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The canonical SMILES for (1R,3S,3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7'-ethyl-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is CCc1cccc2c1NC(=O)[C@@]21N[C@H](Cc2c[nH]c3ccccc23)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21.

What is the InChIKey of (1R,3S,3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7'-ethyl-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The InChIKey is UUTVXPBLASTPMZ-NIJAFAIASA-N. The full InChI is InChI=1S/C32H28N4O5/c1-2-17-6-5-8-21-28(17)34-31(39)32(21)27-26(23(35-32)14-18-16-33-22-9-4-3-7-20(18)22)29(37)36(30(27)38)19-10-11-24-25(15-19)41-13-12-40-24/h3-11,15-16,23,26-27,33,35H,2,12-14H2,1H3,(H,34,39)/t23-,26+,27+,32-/m1/s1.

What are the key properties of (1R,3S,3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7'-ethyl-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

(1R,3S,3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7'-ethyl-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 548.60 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7'-ethyl-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 124835482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).