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

C30H23ClN4O4 — CID 95372983

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

(1S,3S,3aR,6aS)-5-(4-acetylphenyl)-7'-chloro-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 95372983) has the molecular formula C30H23ClN4O4 and a molecular weight of 538.99 g/mol. Its IUPAC name is (1S,3S,3aR,6aS)-5-(4-acetylphenyl)-7'-chloro-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: (1S,3S,3aR,6aS)-5-(4-acetylphenyl)-7'-chloro-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: 95372983
• Molecular Formula: C30H23ClN4O4
• Molecular Weight: 538.99 g/mol
• Exact Mass: 538.14
• IUPAC Name: (1S,3S,3aR,6aS)-5-(4-acetylphenyl)-7'-chloro-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](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C30H23ClN4O4/c1-15(36)16-9-11-18(12-10-16)35-27(37)24-23(13-17-14-32-22-8-3-2-5-19(17)22)34-30(25(24)28(35)38)20-6-4-7-21(31)26(20)33-29(30)39/h2-12,14,23-25,32,34H,13H2,1H3,(H,33,39)/t23-,24+,25-,30+/m0/s1
• InChIKey: CPWXBTKJSFJSBO-YDXRHMNESA-N
• XLogP: 4.19
• TPSA: 111.37 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	538.99
LogP ≤ 5	4.19
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,3S,3aR,6aS)-5-(4-acetylphenyl)-7'-chloro-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 (1S,3S,3aR,6aS)-5-(4-acetylphenyl)-7'-chloro-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 95372983) is (1S,3S,3aR,6aS)-5-(4-acetylphenyl)-7'-chloro-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 (1S,3S,3aR,6aS)-5-(4-acetylphenyl)-7'-chloro-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 (1S,3S,3aR,6aS)-5-(4-acetylphenyl)-7'-chloro-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](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1.

What is the InChIKey of (1S,3S,3aR,6aS)-5-(4-acetylphenyl)-7'-chloro-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 CPWXBTKJSFJSBO-YDXRHMNESA-N. The full InChI is InChI=1S/C30H23ClN4O4/c1-15(36)16-9-11-18(12-10-16)35-27(37)24-23(13-17-14-32-22-8-3-2-5-19(17)22)34-30(25(24)28(35)38)20-6-4-7-21(31)26(20)33-29(30)39/h2-12,14,23-25,32,34H,13H2,1H3,(H,33,39)/t23-,24+,25-,30+/m0/s1.

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

(1S,3S,3aR,6aS)-5-(4-acetylphenyl)-7'-chloro-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 538.99 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,3aR,6aS)-5-(4-acetylphenyl)-7'-chloro-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 95372983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).