(1R,3R,3aR,6aS)-5-(4-acetylphenyl)-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C30H24N4O4 — CID 40944572

About (1R,3R,3aR,6aS)-5-(4-acetylphenyl)-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1R,3R,3aR,6aS)-5-(4-acetylphenyl)-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 40944572) has the molecular formula C30H24N4O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is (1R,3R,3aR,6aS)-5-(4-acetylphenyl)-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,3R,3aR,6aS)-5-(4-acetylphenyl)-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: 40944572
• Molecular Formula: C30H24N4O4
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.18
• IUPAC Name: (1R,3R,3aR,6aS)-5-(4-acetylphenyl)-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• SMILES: CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@]2(N[C@@H]3Cc3c[nH]c4ccccc34)C(=O)Nc3ccccc32)cc1
• InChI: InChI=1S/C30H24N4O4/c1-16(35)17-10-12-19(13-11-17)34-27(36)25-24(14-18-15-31-22-8-4-2-6-20(18)22)33-30(26(25)28(34)37)21-7-3-5-9-23(21)32-29(30)38/h2-13,15,24-26,31,33H,14H2,1H3,(H,32,38)/t24-,25-,26+,30+/m1/s1
• InChIKey: NCWMIZJSSSWXSP-YTEUAAESSA-N
• XLogP: 3.54
• TPSA: 111.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
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,3R,3aR,6aS)-5-(4-acetylphenyl)-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,3R,3aR,6aS)-5-(4-acetylphenyl)-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 40944572) is (1R,3R,3aR,6aS)-5-(4-acetylphenyl)-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,3R,3aR,6aS)-5-(4-acetylphenyl)-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,3R,3aR,6aS)-5-(4-acetylphenyl)-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@]2(N[C@@H]3Cc3c[nH]c4ccccc34)C(=O)Nc3ccccc32)cc1.

What is the InChIKey of (1R,3R,3aR,6aS)-5-(4-acetylphenyl)-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 NCWMIZJSSSWXSP-YTEUAAESSA-N. The full InChI is InChI=1S/C30H24N4O4/c1-16(35)17-10-12-19(13-11-17)34-27(36)25-24(14-18-15-31-22-8-4-2-6-20(18)22)33-30(26(25)28(34)37)21-7-3-5-9-23(21)32-29(30)38/h2-13,15,24-26,31,33H,14H2,1H3,(H,32,38)/t24-,25-,26+,30+/m1/s1.

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

(1R,3R,3aR,6aS)-5-(4-acetylphenyl)-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 504.55 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,3aR,6aS)-5-(4-acetylphenyl)-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 40944572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).