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

C24H23N3O3 — CID 51434290

IUPAC(3S,3'aR,8'aR,8'bS)-5-ethyl-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2CCCN21
InChIInChI=1S/C24H23N3O3/c1-2-14-10-11-17-16(13-14)24(23(30)25-17)20-19(18-9-6-12-26(18)24)21(28)27(22(20)29)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18-20H,2,6,9,12H2,1H3,(H,25,30)/t18-,19-,20+,24-/m1/s1
InChIKeyBUPCYOAOQQHOCU-MTXNFPGFSA-N
MW401.47 g/mol
LogP2.68
Rot. Bonds2

About (3S,3'aR,8'aR,8'bS)-5-ethyl-2'-phenylspiro[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)-5-ethyl-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 51434290) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is (3S,3'aR,8'aR,8'bS)-5-ethyl-2'-phenylspiro[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)-5-ethyl-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
PubChem CID51434290
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name(3S,3'aR,8'aR,8'bS)-5-ethyl-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2CCCN21
InChIInChI=1S/C24H23N3O3/c1-2-14-10-11-17-16(13-14)24(23(30)25-17)20-19(18-9-6-12-26(18)24)21(28)27(22(20)29)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18-20H,2,6,9,12H2,1H3,(H,25,30)/t18-,19-,20+,24-/m1/s1
InChIKeyBUPCYOAOQQHOCU-MTXNFPGFSA-N
XLogP2.68
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.68
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)-5-ethyl-2'-phenylspiro[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'aR,8'aR,8'bR)-2'-(4-bromophenyl)-5-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124769541
(3S,3'aR,8'aS,8'bR)-2'-(3-bromophenyl)-5-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124769596
(3S,3'aR,8'aR,8'bR)-2'-(3,5-dimethylphenyl)-5-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124769636
(3R,3'aS,8'aR,8'bS)-5-methyl-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51671633
(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'bS)-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 101361956
(3R,3'aS,8'aS,8'bS)-5-chloro-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 100822478
methyl 2-(5-ethyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)benzoate
CID 4837108
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
(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
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

Frequently Asked Questions

What is the IUPAC name of (3S,3'aR,8'aR,8'bS)-5-ethyl-2'-phenylspiro[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)-5-ethyl-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 51434290) is (3S,3'aR,8'aR,8'bS)-5-ethyl-2'-phenylspiro[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)-5-ethyl-2'-phenylspiro[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)-5-ethyl-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2CCCN21.
What is the InChIKey of (3S,3'aR,8'aR,8'bS)-5-ethyl-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The InChIKey is BUPCYOAOQQHOCU-MTXNFPGFSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-2-14-10-11-17-16(13-14)24(23(30)25-17)20-19(18-9-6-12-26(18)24)21(28)27(22(20)29)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18-20H,2,6,9,12H2,1H3,(H,25,30)/t18-,19-,20+,24-/m1/s1.
What are the key properties of (3S,3'aR,8'aR,8'bS)-5-ethyl-2'-phenylspiro[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)-5-ethyl-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione has a molecular weight of 401.47 g/mol, XLogP of 2.68, 2 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)-5-ethyl-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is sourced from PubChem (CID 51434290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).