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

C31H28N4O4 — CID 98204081

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

(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 98204081) has the molecular formula C31H28N4O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is (1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-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)-1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 98204081
• Molecular Formula: C31H28N4O4
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.21
• IUPAC Name: (1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• SMILES: COc1ccc(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/C31H28N4O4/c1-16-12-17(2)27-22(13-16)31(30(38)33-27)26-25(24(34-31)14-18-15-32-23-7-5-4-6-21(18)23)28(36)35(29(26)37)19-8-10-20(39-3)11-9-19/h4-13,15,24-26,32,34H,14H2,1-3H3,(H,33,38)/t24-,25+,26-,31-/m0/s1
• InChIKey: PTXPZNZZBNRQDI-XZSHTLEFSA-N
• XLogP: 3.96
• TPSA: 103.53 Ų
• H-Bond Donors: 3
• 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	3.96
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)-1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-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)-1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 98204081) is (1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-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)-1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-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)-1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is COc1ccc(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)-1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The InChIKey is PTXPZNZZBNRQDI-XZSHTLEFSA-N. The full InChI is InChI=1S/C31H28N4O4/c1-16-12-17(2)27-22(13-16)31(30(38)33-27)26-25(24(34-31)14-18-15-32-23-7-5-4-6-21(18)23)28(36)35(29(26)37)19-8-10-20(39-3)11-9-19/h4-13,15,24-26,32,34H,14H2,1-3H3,(H,33,38)/t24-,25+,26-,31-/m0/s1.

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

(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-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 520.59 g/mol, XLogP of 3.96, 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)-1-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-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 98204081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).