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

C30H23ClN4O5 — CID 100878787

About (1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-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,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-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 100878787) has the molecular formula C30H23ClN4O5 and a molecular weight of 554.99 g/mol. Its IUPAC name is (1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-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,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-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: 100878787
• Molecular Formula: C30H23ClN4O5
• Molecular Weight: 554.99 g/mol
• Exact Mass: 554.14
• IUPAC Name: (1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-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: O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C(=O)N1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H23ClN4O5/c31-17-6-7-21-19(11-17)30(29(38)33-21)26-25(22(34-30)10-16-12-32-20-4-2-1-3-18(16)20)27(36)35(28(26)37)13-15-5-8-23-24(9-15)40-14-39-23/h1-9,11-12,22,25-26,32,34H,10,13-14H2,(H,33,38)/t22-,25+,26+,30+/m0/s1
• InChIKey: IWQPULVMROQYLD-HVSOMOSWSA-N
• XLogP: 3.71
• TPSA: 112.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.99
LogP ≤ 5	3.71
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 (1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-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,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-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 100878787) is (1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-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,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-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,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-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 O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C(=O)N1Cc1ccc2c(c1)OCO2.

What is the InChIKey of (1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-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 IWQPULVMROQYLD-HVSOMOSWSA-N. The full InChI is InChI=1S/C30H23ClN4O5/c31-17-6-7-21-19(11-17)30(29(38)33-21)26-25(22(34-30)10-16-12-32-20-4-2-1-3-18(16)20)27(36)35(28(26)37)13-15-5-8-23-24(9-15)40-14-39-23/h1-9,11-12,22,25-26,32,34H,10,13-14H2,(H,33,38)/t22-,25+,26+,30+/m0/s1.

What are the key properties of (1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-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,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-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 554.99 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-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 100878787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).