(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

C20H23N3O3 — CID 51555378

IUPAC(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
SMILESCCCCN1C(=O)[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C20H23N3O3/c1-2-3-10-22-17(24)15-14-9-6-11-23(14)20(16(15)18(22)25)12-7-4-5-8-13(12)21-19(20)26/h4-5,7-8,14-16H,2-3,6,9-11H2,1H3,(H,21,26)/t14-,15-,16+,20+/m1/s1
InChIKeyDDBNPHFKULZTKC-DICRZQGBSA-N
MW353.42 g/mol
LogP1.71
Rot. Bonds3

About (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

(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 (PubChem CID 51555378) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51555378
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name(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
SMILESCCCCN1C(=O)[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C20H23N3O3/c1-2-3-10-22-17(24)15-14-9-6-11-23(14)20(16(15)18(22)25)12-7-4-5-8-13(12)21-19(20)26/h4-5,7-8,14-16H,2-3,6,9-11H2,1H3,(H,21,26)/t14-,15-,16+,20+/m1/s1
InChIKeyDDBNPHFKULZTKC-DICRZQGBSA-N
XLogP1.71
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.71
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'bS)-2'-butylspiro[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'aR,8'bR)-2'-benzylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6554127
(3S,3'aR,8'bS)-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 101361956
2'-(4-methylphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 3728398
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
(3S,3'aR,8'aR,8'bS)-2'-(2,6-dimethylphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51663138
(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-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
(3R,3'aR,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 100824128
(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
(3S,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 11910151
(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'aS,8'aR,8'bS)-2'-(4-bromophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 162925447

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCN1C(=O)[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is DDBNPHFKULZTKC-DICRZQGBSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-2-3-10-22-17(24)15-14-9-6-11-23(14)20(16(15)18(22)25)12-7-4-5-8-13(12)21-19(20)26/h4-5,7-8,14-16H,2-3,6,9-11H2,1H3,(H,21,26)/t14-,15-,16+,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 353.42 g/mol, XLogP of 1.71, 3 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'bS)-2'-butylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is sourced from PubChem (CID 51555378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).