2'-(1,3-benzodioxol-5-yl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

C24H20ClN3O5 — CID 5013136

About 2'-(1,3-benzodioxol-5-yl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

2'-(1,3-benzodioxol-5-yl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 5013136) has the molecular formula C24H20ClN3O5 and a molecular weight of 465.89 g/mol. Its IUPAC name is 2'-(1,3-benzodioxol-5-yl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione.

Molecular Properties

• Compound Name: 2'-(1,3-benzodioxol-5-yl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• PubChem CID: 5013136
• Molecular Formula: C24H20ClN3O5
• Molecular Weight: 465.89 g/mol
• Exact Mass: 465.11
• IUPAC Name: 2'-(1,3-benzodioxol-5-yl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• SMILES: Cc1c(Cl)ccc2c1NC(=O)C21C2C(=O)N(c3ccc4c(c3)OCO4)C(=O)C2C2CCCN21
• InChI: InChI=1S/C24H20ClN3O5/c1-11-14(25)6-5-13-20(11)26-23(31)24(13)19-18(15-3-2-8-27(15)24)21(29)28(22(19)30)12-4-7-16-17(9-12)33-10-32-16/h4-7,9,15,18-19H,2-3,8,10H2,1H3,(H,26,31)
• InChIKey: NFPIGKHDJZHKST-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.89
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
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 2'-(1,3-benzodioxol-5-yl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?

The IUPAC name of 2'-(1,3-benzodioxol-5-yl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 5013136) is 2'-(1,3-benzodioxol-5-yl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione.

What is the SMILES notation for 2'-(1,3-benzodioxol-5-yl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?

The canonical SMILES for 2'-(1,3-benzodioxol-5-yl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is Cc1c(Cl)ccc2c1NC(=O)C21C2C(=O)N(c3ccc4c(c3)OCO4)C(=O)C2C2CCCN21.

What is the InChIKey of 2'-(1,3-benzodioxol-5-yl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?

The InChIKey is NFPIGKHDJZHKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O5/c1-11-14(25)6-5-13-20(11)26-23(31)24(13)19-18(15-3-2-8-27(15)24)21(29)28(22(19)30)12-4-7-16-17(9-12)33-10-32-16/h4-7,9,15,18-19H,2-3,8,10H2,1H3,(H,26,31).

What are the key properties of 2'-(1,3-benzodioxol-5-yl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?

2'-(1,3-benzodioxol-5-yl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione has a molecular weight of 465.89 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-(1,3-benzodioxol-5-yl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is sourced from PubChem (CID 5013136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).