(1S,3R,3aR,6aS)-5-(4-acetylphenyl)-1-(1H-indol-3-ylmethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C32H28N4O4 — CID 98204471

About (1S,3R,3aR,6aS)-5-(4-acetylphenyl)-1-(1H-indol-3-ylmethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3R,3aR,6aS)-5-(4-acetylphenyl)-1-(1H-indol-3-ylmethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 98204471) has the molecular formula C32H28N4O4 and a molecular weight of 532.60 g/mol. Its IUPAC name is (1S,3R,3aR,6aS)-5-(4-acetylphenyl)-1-(1H-indol-3-ylmethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1S,3R,3aR,6aS)-5-(4-acetylphenyl)-1-(1H-indol-3-ylmethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 98204471
• Molecular Formula: C32H28N4O4
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.21
• IUPAC Name: (1S,3R,3aR,6aS)-5-(4-acetylphenyl)-1-(1H-indol-3-ylmethyl)-5',7'-dimethylspiro[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](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C32H28N4O4/c1-16-12-17(2)28-23(13-16)32(31(40)34-28)27-26(25(35-32)14-20-15-33-24-7-5-4-6-22(20)24)29(38)36(30(27)39)21-10-8-19(9-11-21)18(3)37/h4-13,15,25-27,33,35H,14H2,1-3H3,(H,34,40)/t25-,26+,27-,32-/m0/s1
• InChIKey: FELRVRYUVDJZFL-XTQYNZLPSA-N
• XLogP: 4.16
• TPSA: 111.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	4.16
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 (1S,3R,3aR,6aS)-5-(4-acetylphenyl)-1-(1H-indol-3-ylmethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The IUPAC name of (1S,3R,3aR,6aS)-5-(4-acetylphenyl)-1-(1H-indol-3-ylmethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 98204471) is (1S,3R,3aR,6aS)-5-(4-acetylphenyl)-1-(1H-indol-3-ylmethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

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

The canonical SMILES for (1S,3R,3aR,6aS)-5-(4-acetylphenyl)-1-(1H-indol-3-ylmethyl)-5',7'-dimethylspiro[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](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)cc1.

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

The InChIKey is FELRVRYUVDJZFL-XTQYNZLPSA-N. The full InChI is InChI=1S/C32H28N4O4/c1-16-12-17(2)28-23(13-16)32(31(40)34-28)27-26(25(35-32)14-20-15-33-24-7-5-4-6-22(20)24)29(38)36(30(27)39)21-10-8-19(9-11-21)18(3)37/h4-13,15,25-27,33,35H,14H2,1-3H3,(H,34,40)/t25-,26+,27-,32-/m0/s1.

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

(1S,3R,3aR,6aS)-5-(4-acetylphenyl)-1-(1H-indol-3-ylmethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 532.60 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,3aR,6aS)-5-(4-acetylphenyl)-1-(1H-indol-3-ylmethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 98204471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).