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

C26H26FN3O5 — CID 51457660

IUPAC(3S,3'aR,8'aR,8'bS)-2'-[2-(3,4-dimethoxyphenyl)ethyl]-5-fluorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCOc1ccc(CCN2C(=O)[C@@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC
InChIInChI=1S/C26H26FN3O5/c1-34-19-8-5-14(12-20(19)35-2)9-11-29-23(31)21-18-4-3-10-30(18)26(22(21)24(29)32)16-13-15(27)6-7-17(16)28-25(26)33/h5-8,12-13,18,21-22H,3-4,9-11H2,1-2H3,(H,28,33)/t18-,21-,22+,26-/m1/s1
InChIKeyQMQYCPZNPNJDTN-TXDLGXNGSA-N
MW479.51 g/mol
LogP2.31
Rot. Bonds5

About (3S,3'aR,8'aR,8'bS)-2'-[2-(3,4-dimethoxyphenyl)ethyl]-5-fluorospiro[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'-[2-(3,4-dimethoxyphenyl)ethyl]-5-fluorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 51457660) has the molecular formula C26H26FN3O5 and a molecular weight of 479.51 g/mol. Its IUPAC name is (3S,3'aR,8'aR,8'bS)-2'-[2-(3,4-dimethoxyphenyl)ethyl]-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'aR,8'aR,8'bS)-2'-[2-(3,4-dimethoxyphenyl)ethyl]-5-fluorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
PubChem CID51457660
Molecular FormulaC26H26FN3O5
Molecular Weight479.51 g/mol
Exact Mass479.19
IUPAC Name(3S,3'aR,8'aR,8'bS)-2'-[2-(3,4-dimethoxyphenyl)ethyl]-5-fluorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCOc1ccc(CCN2C(=O)[C@@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC
InChIInChI=1S/C26H26FN3O5/c1-34-19-8-5-14(12-20(19)35-2)9-11-29-23(31)21-18-4-3-10-30(18)26(22(21)24(29)32)16-13-15(27)6-7-17(16)28-25(26)33/h5-8,12-13,18,21-22H,3-4,9-11H2,1-2H3,(H,28,33)/t18-,21-,22+,26-/m1/s1
InChIKeyQMQYCPZNPNJDTN-TXDLGXNGSA-N
XLogP2.31
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,3'aR,8'aR,8'bS)-2'-[2-(3,4-dimethoxyphenyl)ethyl]-5-fluorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,3'aR,8'aS,8'bS)-5-chloro-2'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124540802
5-ethyl-2'-(2-methoxyethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4892772
(3R,3'aS,8'aS,8'bS)-5-bromo-2'-(2-methoxyethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124789074
(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
(3R,3'aR,8'aS,8'bS)-5-chloro-2'-(2-methoxyethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 100824347
2-[(1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 29053000
(3S,3'aR,8'aR,8'bR)-5-fluoro-2'-(2-methoxy-4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 41002195
2'-(3,4-dimethoxyphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 5301416
(3R,3'aS,8'aS,8'bS)-5-fluoro-2'-(5-methoxy-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 124816661
(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'aR,8'bS)-2'-butylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51555378

Frequently Asked Questions

What is the IUPAC name of (3S,3'aR,8'aR,8'bS)-2'-[2-(3,4-dimethoxyphenyl)ethyl]-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'aR,8'aR,8'bS)-2'-[2-(3,4-dimethoxyphenyl)ethyl]-5-fluorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 51457660) is (3S,3'aR,8'aR,8'bS)-2'-[2-(3,4-dimethoxyphenyl)ethyl]-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'aR,8'aR,8'bS)-2'-[2-(3,4-dimethoxyphenyl)ethyl]-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'aR,8'aR,8'bS)-2'-[2-(3,4-dimethoxyphenyl)ethyl]-5-fluorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is COc1ccc(CCN2C(=O)[C@@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC.
What is the InChIKey of (3S,3'aR,8'aR,8'bS)-2'-[2-(3,4-dimethoxyphenyl)ethyl]-5-fluorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The InChIKey is QMQYCPZNPNJDTN-TXDLGXNGSA-N. The full InChI is InChI=1S/C26H26FN3O5/c1-34-19-8-5-14(12-20(19)35-2)9-11-29-23(31)21-18-4-3-10-30(18)26(22(21)24(29)32)16-13-15(27)6-7-17(16)28-25(26)33/h5-8,12-13,18,21-22H,3-4,9-11H2,1-2H3,(H,28,33)/t18-,21-,22+,26-/m1/s1.
What are the key properties of (3S,3'aR,8'aR,8'bS)-2'-[2-(3,4-dimethoxyphenyl)ethyl]-5-fluorospiro[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'-[2-(3,4-dimethoxyphenyl)ethyl]-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 479.51 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'aR,8'aR,8'bS)-2'-[2-(3,4-dimethoxyphenyl)ethyl]-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 51457660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).