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

C23H18ClN3O5 — CID 4834582

IUPAC2'-(1,3-benzodioxol-5-yl)-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESO=C1C2C3CCCN3C3(C(=O)Nc4c(Cl)cccc43)C2C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H18ClN3O5/c24-13-4-1-3-12-19(13)25-22(30)23(12)18-17(14-5-2-8-26(14)23)20(28)27(21(18)29)11-6-7-15-16(9-11)32-10-31-15/h1,3-4,6-7,9,14,17-18H,2,5,8,10H2,(H,25,30)
InChIKeyJZUUTNCIGMILIY-UHFFFAOYSA-N
MW451.87 g/mol
LogP2.50
Rot. Bonds1

About 2'-(1,3-benzodioxol-5-yl)-7-chlorospiro[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)-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 4834582) has the molecular formula C23H18ClN3O5 and a molecular weight of 451.87 g/mol. Its IUPAC name is 2'-(1,3-benzodioxol-5-yl)-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione.

Molecular Properties

Compound Name2'-(1,3-benzodioxol-5-yl)-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
PubChem CID4834582
Molecular FormulaC23H18ClN3O5
Molecular Weight451.87 g/mol
Exact Mass451.09
IUPAC Name2'-(1,3-benzodioxol-5-yl)-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESO=C1C2C3CCCN3C3(C(=O)Nc4c(Cl)cccc43)C2C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H18ClN3O5/c24-13-4-1-3-12-19(13)25-22(30)23(12)18-17(14-5-2-8-26(14)23)20(28)27(21(18)29)11-6-7-15-16(9-11)32-10-31-15/h1,3-4,6-7,9,14,17-18H,2,5,8,10H2,(H,25,30)
InChIKeyJZUUTNCIGMILIY-UHFFFAOYSA-N
XLogP2.50
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.87
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2'-(1,3-benzodioxol-5-yl)-7-chlorospiro[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)-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 4834582) is 2'-(1,3-benzodioxol-5-yl)-7-chlorospiro[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)-7-chlorospiro[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)-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is O=C1C2C3CCCN3C3(C(=O)Nc4c(Cl)cccc43)C2C(=O)N1c1ccc2c(c1)OCO2.
What is the InChIKey of 2'-(1,3-benzodioxol-5-yl)-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The InChIKey is JZUUTNCIGMILIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O5/c24-13-4-1-3-12-19(13)25-22(30)23(12)18-17(14-5-2-8-26(14)23)20(28)27(21(18)29)11-6-7-15-16(9-11)32-10-31-15/h1,3-4,6-7,9,14,17-18H,2,5,8,10H2,(H,25,30).
What are the key properties of 2'-(1,3-benzodioxol-5-yl)-7-chlorospiro[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)-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione has a molecular weight of 451.87 g/mol, XLogP of 2.50, 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)-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is sourced from PubChem (CID 4834582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).