(3R,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

C26H27N3O3 — CID 124835523

IUPAC(3R,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]2[C@@H]2CCCN21
InChIInChI=1S/C26H27N3O3/c1-4-16-7-5-8-18-22(16)27-25(32)26(18)21-20(19-9-6-12-28(19)26)23(30)29(24(21)31)17-11-10-14(2)15(3)13-17/h5,7-8,10-11,13,19-21H,4,6,9,12H2,1-3H3,(H,27,32)/t19-,20-,21-,26-/m0/s1
InChIKeyVSEDSEJRMWHEJN-JYEBCORGSA-N
MW429.52 g/mol
LogP3.30
Rot. Bonds2

About (3R,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

(3R,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 124835523) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is (3R,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-7-ethylspiro[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'aS,8'bR)-2'-(3,4-dimethylphenyl)-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
PubChem CID124835523
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name(3R,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]2[C@@H]2CCCN21
InChIInChI=1S/C26H27N3O3/c1-4-16-7-5-8-18-22(16)27-25(32)26(18)21-20(19-9-6-12-28(19)26)23(30)29(24(21)31)17-11-10-14(2)15(3)13-17/h5,7-8,10-11,13,19-21H,4,6,9,12H2,1-3H3,(H,27,32)/t19-,20-,21-,26-/m0/s1
InChIKeyVSEDSEJRMWHEJN-JYEBCORGSA-N
XLogP3.30
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-7-ethylspiro[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)-2'-(3,4-dimethylphenyl)-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 100882994
(3R,3'aR,8'aS,8'bR)-7-ethyl-2'-(3-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124770276
(3R,3'aR,8'aR,8'bS)-7-ethyl-2'-(4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 40928622
6-chloro-2'-(3,4-dimethylphenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4304392
2'-(4-chloro-2-methoxy-5-methylphenyl)-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4888660
2'-(2,5-dichlorophenyl)-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4970870
(3S,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124774221
2'-tert-butyl-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4902358
(3R,3'aR,8'aR,8'bR)-7-ethyl-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 124770566
(3R,3'aR,8'aS,8'bS)-7-ethyl-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 26903683
(3S,3'aR,8'aR,8'bS)-5-chloro-2'-(3,4-dimethylphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 98452576
2'-(4-bromophenyl)-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4898556

Frequently Asked Questions

What is the IUPAC name of (3R,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-7-ethylspiro[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'aS,8'bR)-2'-(3,4-dimethylphenyl)-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 124835523) is (3R,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-7-ethylspiro[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'aS,8'bR)-2'-(3,4-dimethylphenyl)-7-ethylspiro[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'aS,8'bR)-2'-(3,4-dimethylphenyl)-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]2[C@@H]2CCCN21.
What is the InChIKey of (3R,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The InChIKey is VSEDSEJRMWHEJN-JYEBCORGSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-4-16-7-5-8-18-22(16)27-25(32)26(18)21-20(19-9-6-12-28(19)26)23(30)29(24(21)31)17-11-10-14(2)15(3)13-17/h5,7-8,10-11,13,19-21H,4,6,9,12H2,1-3H3,(H,27,32)/t19-,20-,21-,26-/m0/s1.
What are the key properties of (3R,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
(3R,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione has a molecular weight of 429.52 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is sourced from PubChem (CID 124835523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).