(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

C22H16Cl3N3O3 — CID 6357868

IUPAC(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
SMILESO=C1[C@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1cc(Cl)ccc1Cl
InChIInChI=1S/C22H16Cl3N3O3/c23-10-4-6-14-12(8-10)22(21(31)26-14)18-17(15-2-1-7-27(15)22)19(29)28(20(18)30)16-9-11(24)3-5-13(16)25/h3-6,8-9,15,17-18H,1-2,7H2,(H,26,31)/t15-,17+,18+,22+/m1/s1
InChIKeyKTAILKMMKASGQV-OBUYZQBDSA-N
MW476.75 g/mol
LogP4.08
Rot. Bonds1

About (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

(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 (PubChem CID 6357868) has the molecular formula C22H16Cl3N3O3 and a molecular weight of 476.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6357868
Molecular FormulaC22H16Cl3N3O3
Molecular Weight476.75 g/mol
Exact Mass475.03
IUPAC Name(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
SMILESO=C1[C@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1cc(Cl)ccc1Cl
InChIInChI=1S/C22H16Cl3N3O3/c23-10-4-6-14-12(8-10)22(21(31)26-14)18-17(15-2-1-7-27(15)22)19(29)28(20(18)30)16-9-11(24)3-5-13(16)25/h3-6,8-9,15,17-18H,1-2,7H2,(H,26,31)/t15-,17+,18+,22+/m1/s1
InChIKeyKTAILKMMKASGQV-OBUYZQBDSA-N
XLogP4.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.75
LogP ≤ 54.08
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'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 with MolForge

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Related Compounds

(3R,3'aS,8'aR,8'bS)-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 92507258
(3R,3'aR,8'aS,8'bS)-5-chloro-2'-(5-chloro-2-methylphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 100905506
(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)-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
(3S,3'aS,8'aS,8'bS)-2'-(2,4-dichlorophenyl)-5-fluorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 100867078
(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
(3R,3'aR,8'aR,8'bS)-6-chloro-2'-(2,5-dichlorophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 98195648
(3R,3'aR,8'aS,8'bS)-2'-(2,4-dichlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 2032291
(3R,3'aR,8'aS,8'bS)-5-chloro-2'-(4-chloro-2-methoxy-5-methylphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 100905521
(3R,3'aR,8'aS,8'bS)-2'-(5-chloro-2-methylphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 100905396
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1cc(Cl)ccc1Cl.
What is the InChIKey of (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?
The InChIKey is KTAILKMMKASGQV-OBUYZQBDSA-N. The full InChI is InChI=1S/C22H16Cl3N3O3/c23-10-4-6-14-12(8-10)22(21(31)26-14)18-17(15-2-1-7-27(15)22)19(29)28(20(18)30)16-9-11(24)3-5-13(16)25/h3-6,8-9,15,17-18H,1-2,7H2,(H,26,31)/t15-,17+,18+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 476.75 g/mol, XLogP of 4.08, 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'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 is sourced from PubChem (CID 6357868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).