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

C24H22FN3O3 — CID 98195171

IUPAC(3S,3'aR,8'aR,8'bS)-2'-(4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2CCCN21
InChIInChI=1S/C24H22FN3O3/c1-12-10-13(2)20-16(11-12)24(23(31)26-20)19-18(17-4-3-9-27(17)24)21(29)28(22(19)30)15-7-5-14(25)6-8-15/h5-8,10-11,17-19H,3-4,9H2,1-2H3,(H,26,31)/t17-,18-,19+,24-/m1/s1
InChIKeyVGALMWHJMZRZSC-FLFXDLLNSA-N
MW419.46 g/mol
LogP2.87
Rot. Bonds1

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

(3S,3'aR,8'aR,8'bS)-2'-(4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 98195171) has the molecular formula C24H22FN3O3 and a molecular weight of 419.46 g/mol. Its IUPAC name is (3S,3'aR,8'aR,8'bS)-2'-(4-fluorophenyl)-5,7-dimethylspiro[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'aR,8'aR,8'bS)-2'-(4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
PubChem CID98195171
Molecular FormulaC24H22FN3O3
Molecular Weight419.46 g/mol
Exact Mass419.16
IUPAC Name(3S,3'aR,8'aR,8'bS)-2'-(4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2CCCN21
InChIInChI=1S/C24H22FN3O3/c1-12-10-13(2)20-16(11-12)24(23(31)26-20)19-18(17-4-3-9-27(17)24)21(29)28(22(19)30)15-7-5-14(25)6-8-15/h5-8,10-11,17-19H,3-4,9H2,1-2H3,(H,26,31)/t17-,18-,19+,24-/m1/s1
InChIKeyVGALMWHJMZRZSC-FLFXDLLNSA-N
XLogP2.87
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3'aR,8'aR,8'bS)-2'-(4-fluorophenyl)-5,7-dimethylspiro[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'-(4-bromophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 93052861
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
(3R,3'aR,8'aR,8'bS)-2'-(3-chloro-4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51705095
(3R,3'aS,8'aR,8'bS)-5,7-dimethyl-2'-naphthalen-2-ylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51671558
[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'aR,8'bR)-2'-(4-bromophenyl)-7-chloro-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124799128
(3R,3'aR,8'aR,8'bR)-2'-(4-bromophenyl)-5-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6356523
2'-(2-bromo-4-methylphenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 5221946
(3R,3'aR,8'aR,8'bS)-5-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 93122409
7-chloro-5-methyl-2'-(4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4859539
(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
(3S,3'aS,8'aR,8'bS)-2'-(4-chloro-2-methoxy-5-methylphenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 93116518

Frequently Asked Questions

What is the IUPAC name of (3S,3'aR,8'aR,8'bS)-2'-(4-fluorophenyl)-5,7-dimethylspiro[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'aR,8'aR,8'bS)-2'-(4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 98195171) is (3S,3'aR,8'aR,8'bS)-2'-(4-fluorophenyl)-5,7-dimethylspiro[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'aR,8'aR,8'bS)-2'-(4-fluorophenyl)-5,7-dimethylspiro[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'aR,8'aR,8'bS)-2'-(4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2CCCN21.
What is the InChIKey of (3S,3'aR,8'aR,8'bS)-2'-(4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The InChIKey is VGALMWHJMZRZSC-FLFXDLLNSA-N. The full InChI is InChI=1S/C24H22FN3O3/c1-12-10-13(2)20-16(11-12)24(23(31)26-20)19-18(17-4-3-9-27(17)24)21(29)28(22(19)30)15-7-5-14(25)6-8-15/h5-8,10-11,17-19H,3-4,9H2,1-2H3,(H,26,31)/t17-,18-,19+,24-/m1/s1.
What are the key properties of (3S,3'aR,8'aR,8'bS)-2'-(4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
(3S,3'aR,8'aR,8'bS)-2'-(4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione has a molecular weight of 419.46 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'aR,8'aR,8'bS)-2'-(4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is sourced from PubChem (CID 98195171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).