[4-[(3S,3'aR,8'aS,8'bR)-5-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 41020564

IUPAC[4-[(3S,3'aR,8'aS,8'bR)-5-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)[C@@H]3[C@@H](C2=O)[C@]2(C(=O)Nc4ccc(Cl)cc42)N2CCC[C@@H]32)cc1
InChIInChI=1S/C24H20ClN3O5/c1-12(29)33-15-7-5-14(6-8-15)28-21(30)19-18-3-2-10-27(18)24(20(19)22(28)31)16-11-13(25)4-9-17(16)26-23(24)32/h4-9,11,18-20H,2-3,10H2,1H3,(H,26,32)/t18-,19-,20-,24+/m0/s1
InChIKeyVHIYIIXDRDRSKP-AZXNSQLWSA-N
MW465.89 g/mol
LogP2.70
Rot. Bonds2

About [4-[(3S,3'aR,8'aS,8'bR)-5-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-[(3S,3'aR,8'aS,8'bR)-5-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 41020564) has the molecular formula C24H20ClN3O5 and a molecular weight of 465.89 g/mol. Its IUPAC name is [4-[(3S,3'aR,8'aS,8'bR)-5-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-[(3S,3'aR,8'aS,8'bR)-5-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 CID41020564
Molecular FormulaC24H20ClN3O5
Molecular Weight465.89 g/mol
Exact Mass465.11
IUPAC Name[4-[(3S,3'aR,8'aS,8'bR)-5-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)[C@@H]3[C@@H](C2=O)[C@]2(C(=O)Nc4ccc(Cl)cc42)N2CCC[C@@H]32)cc1
InChIInChI=1S/C24H20ClN3O5/c1-12(29)33-15-7-5-14(6-8-15)28-21(30)19-18-3-2-10-27(18)24(20(19)22(28)31)16-11-13(25)4-9-17(16)26-23(24)32/h4-9,11,18-20H,2-3,10H2,1H3,(H,26,32)/t18-,19-,20-,24+/m0/s1
InChIKeyVHIYIIXDRDRSKP-AZXNSQLWSA-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-[(3S,3'aR,8'aS,8'bR)-5-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

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Related Compounds

(3S,3'aR,8'aR,8'bR)-5-chloro-2'-(4-chlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6586918
(3S,3'aR,8'aR,8'bS)-2'-(4-chlorophenyl)-5-methoxyspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 41028981
(3R,3'aR,8'aS,8'bS)-5-chloro-2'-(3-chloro-4-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51554224
(3R,3'aS,8'aS,8'bS)-5-chloro-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 100822478
ethyl 4-[(3R,3'aS,8'aS,8'bS)-5-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate
CID 124763090
[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
(3S,3'aR,8'aR,8'bS)-5-chloro-2'-(3,4-dimethylphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 98452576
[4-[(3R,3'aR,8'aS,8'bS)-6-chloro-7-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl] acetate
CID 51554333
[4-[(3R,3'aS,8'aR,8'bS)-5,7-dimethyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl] acetate
CID 163024760
(3S,3'aR,8'aS,8'bR)-5-chloro-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 40907170
5-chloro-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4668080
(3R,3'aR,8'aR,8'bR)-5-chloro-2'-(2,5-dichlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6357868

Frequently Asked Questions

What is the IUPAC name of [4-[(3S,3'aR,8'aS,8'bR)-5-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-[(3S,3'aR,8'aS,8'bR)-5-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 41020564) is [4-[(3S,3'aR,8'aS,8'bR)-5-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-[(3S,3'aR,8'aS,8'bR)-5-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-[(3S,3'aR,8'aS,8'bR)-5-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)[C@@H]3[C@@H](C2=O)[C@]2(C(=O)Nc4ccc(Cl)cc42)N2CCC[C@@H]32)cc1.
What is the InChIKey of [4-[(3S,3'aR,8'aS,8'bR)-5-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 VHIYIIXDRDRSKP-AZXNSQLWSA-N. The full InChI is InChI=1S/C24H20ClN3O5/c1-12(29)33-15-7-5-14(6-8-15)28-21(30)19-18-3-2-10-27(18)24(20(19)22(28)31)16-11-13(25)4-9-17(16)26-23(24)32/h4-9,11,18-20H,2-3,10H2,1H3,(H,26,32)/t18-,19-,20-,24+/m0/s1.
What are the key properties of [4-[(3S,3'aR,8'aS,8'bR)-5-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-[(3S,3'aR,8'aS,8'bR)-5-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-[(3S,3'aR,8'aS,8'bR)-5-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 41020564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).