(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

C23H19ClFN3O3 — CID 124792517

IUPAC(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
SMILESCc1c(Cl)cccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O
InChIInChI=1S/C23H19ClFN3O3/c1-11-14(24)4-2-5-16(11)28-20(29)18-17-6-3-9-27(17)23(19(18)21(28)30)13-10-12(25)7-8-15(13)26-22(23)31/h2,4-5,7-8,10,17-19H,3,6,9H2,1H3,(H,26,31)/t17-,18+,19+,23+/m0/s1
InChIKeyXFFVODIUDCYXEW-RTXPOLOASA-N
MW439.87 g/mol
LogP3.22
Rot. Bonds1

About (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

(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 (PubChem CID 124792517) has the molecular formula C23H19ClFN3O3 and a molecular weight of 439.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124792517
Molecular FormulaC23H19ClFN3O3
Molecular Weight439.87 g/mol
Exact Mass439.11
IUPAC Name(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
SMILESCc1c(Cl)cccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O
InChIInChI=1S/C23H19ClFN3O3/c1-11-14(24)4-2-5-16(11)28-20(29)18-17-6-3-9-27(17)23(19(18)21(28)30)13-10-12(25)7-8-15(13)26-22(23)31/h2,4-5,7-8,10,17-19H,3,6,9H2,1H3,(H,26,31)/t17-,18+,19+,23+/m0/s1
InChIKeyXFFVODIUDCYXEW-RTXPOLOASA-N
XLogP3.22
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.87
LogP ≤ 53.22
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-chloro-2-methylphenyl)-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

(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
(3S,3'aR,8'aR,8'bR)-7-chloro-2'-(3-chloro-2-methylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124769778
(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
(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
(3S,3'aR,8'aS,8'bS)-2'-(2-chlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 7088513
(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'aS,8'aS,8'bS)-5-fluoro-2'-(2-methyl-4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124818527
(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
(3S,3'aR,8'aR,8'bR)-2'-(2-bromophenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124859761
(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
5-methyl-2'-[2-(trifluoromethyl)phenyl]spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 3982569

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is XFFVODIUDCYXEW-RTXPOLOASA-N. The full InChI is InChI=1S/C23H19ClFN3O3/c1-11-14(24)4-2-5-16(11)28-20(29)18-17-6-3-9-27(17)23(19(18)21(28)30)13-10-12(25)7-8-15(13)26-22(23)31/h2,4-5,7-8,10,17-19H,3,6,9H2,1H3,(H,26,31)/t17-,18+,19+,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 439.87 g/mol, XLogP of 3.22, 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-chloro-2-methylphenyl)-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 124792517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).