[4-(7-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)phenyl] acetate

C24H20ClN3O5 — CID 4888097

IUPAC[4-(7-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)C3C4CCCN4C4(C(=O)Nc5c(Cl)cccc54)C3C2=O)cc1
InChIInChI=1S/C24H20ClN3O5/c1-12(29)33-14-9-7-13(8-10-14)28-21(30)18-17-6-3-11-27(17)24(19(18)22(28)31)15-4-2-5-16(25)20(15)26-23(24)32/h2,4-5,7-10,17-19H,3,6,11H2,1H3,(H,26,32)
InChIKeyFMGVVSBXTFKUNG-UHFFFAOYSA-N
MW465.89 g/mol
LogP2.70
Rot. Bonds2

About [4-(7-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)phenyl] acetate

[4-(7-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)phenyl] acetate (PubChem CID 4888097) has the molecular formula C24H20ClN3O5 and a molecular weight of 465.89 g/mol. Its IUPAC name is [4-(7-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(7-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)phenyl] acetate
PubChem CID4888097
Molecular FormulaC24H20ClN3O5
Molecular Weight465.89 g/mol
Exact Mass465.11
IUPAC Name[4-(7-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)C3C4CCCN4C4(C(=O)Nc5c(Cl)cccc54)C3C2=O)cc1
InChIInChI=1S/C24H20ClN3O5/c1-12(29)33-14-9-7-13(8-10-14)28-21(30)18-17-6-3-11-27(17)24(19(18)22(28)31)15-4-2-5-16(25)20(15)26-23(24)32/h2,4-5,7-10,17-19H,3,6,11H2,1H3,(H,26,32)
InChIKeyFMGVVSBXTFKUNG-UHFFFAOYSA-N
XLogP2.70
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.89
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(7-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)phenyl] acetate 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 [4-(7-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)phenyl] acetate?
The IUPAC name of [4-(7-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)phenyl] acetate (CID 4888097) is [4-(7-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)phenyl] acetate.
What is the SMILES notation for [4-(7-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)phenyl] acetate?
The canonical SMILES for [4-(7-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)C3C4CCCN4C4(C(=O)Nc5c(Cl)cccc54)C3C2=O)cc1.
What is the InChIKey of [4-(7-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)phenyl] acetate?
The InChIKey is FMGVVSBXTFKUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O5/c1-12(29)33-14-9-7-13(8-10-14)28-21(30)18-17-6-3-11-27(17)24(19(18)22(28)31)15-4-2-5-16(25)20(15)26-23(24)32/h2,4-5,7-10,17-19H,3,6,11H2,1H3,(H,26,32).
What are the key properties of [4-(7-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)phenyl] acetate?
[4-(7-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)phenyl] acetate has a molecular weight of 465.89 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)phenyl] acetate is sourced from PubChem (CID 4888097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).