(3S,3'aS,8'aS,8'bS)-2'-(3,4-dichlorophenyl)-5-fluorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

C22H16Cl2FN3O3 — CID 100833114

IUPAC(3S,3'aS,8'aS,8'bS)-2'-(3,4-dichlorophenyl)-5-fluorospiro[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(F)cc43)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H16Cl2FN3O3/c23-13-5-4-11(9-14(13)24)28-19(29)17-16-2-1-7-27(16)22(18(17)20(28)30)12-8-10(25)3-6-15(12)26-21(22)31/h3-6,8-9,16-18H,1-2,7H2,(H,26,31)/t16-,17+,18+,22+/m0/s1
InChIKeyGULCWEGUJSEAEC-KCXPTXFHSA-N
MW460.29 g/mol
LogP3.56
Rot. Bonds1

About (3S,3'aS,8'aS,8'bS)-2'-(3,4-dichlorophenyl)-5-fluorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

(3S,3'aS,8'aS,8'bS)-2'-(3,4-dichlorophenyl)-5-fluorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 100833114) has the molecular formula C22H16Cl2FN3O3 and a molecular weight of 460.29 g/mol. Its IUPAC name is (3S,3'aS,8'aS,8'bS)-2'-(3,4-dichlorophenyl)-5-fluorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione.

Molecular Properties

Compound Name(3S,3'aS,8'aS,8'bS)-2'-(3,4-dichlorophenyl)-5-fluorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
PubChem CID100833114
Molecular FormulaC22H16Cl2FN3O3
Molecular Weight460.29 g/mol
Exact Mass459.06
IUPAC Name(3S,3'aS,8'aS,8'bS)-2'-(3,4-dichlorophenyl)-5-fluorospiro[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(F)cc43)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H16Cl2FN3O3/c23-13-5-4-11(9-14(13)24)28-19(29)17-16-2-1-7-27(16)22(18(17)20(28)30)12-8-10(25)3-6-15(12)26-21(22)31/h3-6,8-9,16-18H,1-2,7H2,(H,26,31)/t16-,17+,18+,22+/m0/s1
InChIKeyGULCWEGUJSEAEC-KCXPTXFHSA-N
XLogP3.56
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.29
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3'aS,8'aS,8'bS)-2'-(3,4-dichlorophenyl)-5-fluorospiro[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'aR,8'aS,8'bS)-5-fluoro-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 92507927
5-fluoro-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4885931
(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
(3S,3'aS,8'aS,8'bS)-5-fluoro-2'-(4-methoxyphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124762832
(3S,3'aS,8'aS,8'bS)-5-fluoro-2'-(4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 26899588
(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'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'aR,8'bS)-2'-(3-chloro-4-fluorophenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 40937105
(3R,3'aS,8'aS,8'bS)-5-bromo-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 100845975
(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
(3R,3'aS,8'aS,8'bS)-5-fluoro-2'-(4-methyl-3-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124805355
(3S,3'aS,8'aS,8'bS)-2'-(3-chloro-2-methylphenyl)-5-fluorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124792517

Frequently Asked Questions

What is the IUPAC name of (3S,3'aS,8'aS,8'bS)-2'-(3,4-dichlorophenyl)-5-fluorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The IUPAC name of (3S,3'aS,8'aS,8'bS)-2'-(3,4-dichlorophenyl)-5-fluorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 100833114) is (3S,3'aS,8'aS,8'bS)-2'-(3,4-dichlorophenyl)-5-fluorospiro[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 (3S,3'aS,8'aS,8'bS)-2'-(3,4-dichlorophenyl)-5-fluorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The canonical SMILES for (3S,3'aS,8'aS,8'bS)-2'-(3,4-dichlorophenyl)-5-fluorospiro[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(F)cc43)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3S,3'aS,8'aS,8'bS)-2'-(3,4-dichlorophenyl)-5-fluorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The InChIKey is GULCWEGUJSEAEC-KCXPTXFHSA-N. The full InChI is InChI=1S/C22H16Cl2FN3O3/c23-13-5-4-11(9-14(13)24)28-19(29)17-16-2-1-7-27(16)22(18(17)20(28)30)12-8-10(25)3-6-15(12)26-21(22)31/h3-6,8-9,16-18H,1-2,7H2,(H,26,31)/t16-,17+,18+,22+/m0/s1.
What are the key properties of (3S,3'aS,8'aS,8'bS)-2'-(3,4-dichlorophenyl)-5-fluorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
(3S,3'aS,8'aS,8'bS)-2'-(3,4-dichlorophenyl)-5-fluorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione has a molecular weight of 460.29 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'aS,8'aS,8'bS)-2'-(3,4-dichlorophenyl)-5-fluorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is sourced from PubChem (CID 100833114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).