(3R,3'aR,8'aR,8'bS)-2'-(4-chlorophenyl)-7-(trifluoromethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

C23H17ClF3N3O3 — CID 98073788

IUPAC(3R,3'aR,8'aR,8'bS)-2'-(4-chlorophenyl)-7-(trifluoromethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESO=C1[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4c(C(F)(F)F)cccc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClF3N3O3/c24-11-6-8-12(9-7-11)30-19(31)16-15-5-2-10-29(15)22(17(16)20(30)32)13-3-1-4-14(23(25,26)27)18(13)28-21(22)33/h1,3-4,6-9,15-17H,2,5,10H2,(H,28,33)/t15-,16-,17+,22+/m1/s1
InChIKeyJACTYZJSKFLAHC-FSNCLGKMSA-N
MW475.85 g/mol
LogP3.79
Rot. Bonds1

About (3R,3'aR,8'aR,8'bS)-2'-(4-chlorophenyl)-7-(trifluoromethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

(3R,3'aR,8'aR,8'bS)-2'-(4-chlorophenyl)-7-(trifluoromethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 98073788) has the molecular formula C23H17ClF3N3O3 and a molecular weight of 475.85 g/mol. Its IUPAC name is (3R,3'aR,8'aR,8'bS)-2'-(4-chlorophenyl)-7-(trifluoromethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione.

Molecular Properties

Compound Name(3R,3'aR,8'aR,8'bS)-2'-(4-chlorophenyl)-7-(trifluoromethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
PubChem CID98073788
Molecular FormulaC23H17ClF3N3O3
Molecular Weight475.85 g/mol
Exact Mass475.09
IUPAC Name(3R,3'aR,8'aR,8'bS)-2'-(4-chlorophenyl)-7-(trifluoromethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESO=C1[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4c(C(F)(F)F)cccc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClF3N3O3/c24-11-6-8-12(9-7-11)30-19(31)16-15-5-2-10-29(15)22(17(16)20(30)32)13-3-1-4-14(23(25,26)27)18(13)28-21(22)33/h1,3-4,6-9,15-17H,2,5,10H2,(H,28,33)/t15-,16-,17+,22+/m1/s1
InChIKeyJACTYZJSKFLAHC-FSNCLGKMSA-N
XLogP3.79
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.85
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,3'aR,8'aR,8'bS)-2'-(4-chlorophenyl)-7-(trifluoromethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione with MolForge

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Related Compounds

(3S,3'aS,8'aR,8'bS)-2'-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51505794
(3'aS,8'aS,8'bR)-2'-(4-chlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 10894816
(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
(3R,3'aR,8'aS,8'bS)-7-chloro-2'-(2-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51555673
7-chloro-2'-naphthalen-2-ylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 5144640
(3R,3'aS,8'aS,8'bS)-7-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 100824687
(3S,3'aR,8'aR,8'bS)-2'-(4-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 7347176
[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)-6-chloro-7-methyl-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 41034911
(3R,3'aR,8'aS,8'bR)-6-chloro-2'-(3-chlorophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124859800
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
7-chloro-2'-(4-fluorophenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4892098

Frequently Asked Questions

What is the IUPAC name of (3R,3'aR,8'aR,8'bS)-2'-(4-chlorophenyl)-7-(trifluoromethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The IUPAC name of (3R,3'aR,8'aR,8'bS)-2'-(4-chlorophenyl)-7-(trifluoromethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 98073788) is (3R,3'aR,8'aR,8'bS)-2'-(4-chlorophenyl)-7-(trifluoromethyl)spiro[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 (3R,3'aR,8'aR,8'bS)-2'-(4-chlorophenyl)-7-(trifluoromethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The canonical SMILES for (3R,3'aR,8'aR,8'bS)-2'-(4-chlorophenyl)-7-(trifluoromethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is O=C1[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4c(C(F)(F)F)cccc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (3R,3'aR,8'aR,8'bS)-2'-(4-chlorophenyl)-7-(trifluoromethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The InChIKey is JACTYZJSKFLAHC-FSNCLGKMSA-N. The full InChI is InChI=1S/C23H17ClF3N3O3/c24-11-6-8-12(9-7-11)30-19(31)16-15-5-2-10-29(15)22(17(16)20(30)32)13-3-1-4-14(23(25,26)27)18(13)28-21(22)33/h1,3-4,6-9,15-17H,2,5,10H2,(H,28,33)/t15-,16-,17+,22+/m1/s1.
What are the key properties of (3R,3'aR,8'aR,8'bS)-2'-(4-chlorophenyl)-7-(trifluoromethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
(3R,3'aR,8'aR,8'bS)-2'-(4-chlorophenyl)-7-(trifluoromethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione has a molecular weight of 475.85 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'aR,8'aR,8'bS)-2'-(4-chlorophenyl)-7-(trifluoromethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is sourced from PubChem (CID 98073788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).