(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

C24H23N3O3 — CID 51663138

IUPAC(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
SMILESCc1cccc(C)c1N1C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C24H23N3O3/c1-13-7-5-8-14(2)20(13)27-21(28)18-17-11-6-12-26(17)24(19(18)22(27)29)15-9-3-4-10-16(15)25-23(24)30/h3-5,7-10,17-19H,6,11-12H2,1-2H3,(H,25,30)/t17-,18-,19+,24-/m1/s1
InChIKeyDANMZDFCDJOVND-FLFXDLLNSA-N
MW401.47 g/mol
LogP2.73
Rot. Bonds1

About (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

(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 (PubChem CID 51663138) 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)-2'-(2,6-dimethylphenyl)spiro[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'-(2,6-dimethylphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
PubChem CID51663138
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name(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
SMILESCc1cccc(C)c1N1C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C24H23N3O3/c1-13-7-5-8-14(2)20(13)27-21(28)18-17-11-6-12-26(17)24(19(18)22(27)29)15-9-3-4-10-16(15)25-23(24)30/h3-5,7-10,17-19H,6,11-12H2,1-2H3,(H,25,30)/t17-,18-,19+,24-/m1/s1
InChIKeyDANMZDFCDJOVND-FLFXDLLNSA-N
XLogP2.73
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.73
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'-(2,6-dimethylphenyl)spiro[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

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'bS)-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 101361956
(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
(3aR,8aS,8bR)-2-(2,6-dimethylphenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,2'-indene]-1,1',3,3'-tetrone
CID 11943656
(3R,3'aR,8'aS,8'bS)-2'-(5-chloro-2-methylphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 100905396
(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
(3'aS,8'aS,8'bR)-2'-(4-chlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 10894816
(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
2'-(3-bromophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 3250226
(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
(3S,3'aR,8'aS,8'bR)-2'-(4-methyl-3-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 41020153
(3R,3'aR,8'aS,8'bS)-2'-(2,4-dichlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 2032291

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(C)c1N1C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is DANMZDFCDJOVND-FLFXDLLNSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-13-7-5-8-14(2)20(13)27-21(28)18-17-11-6-12-26(17)24(19(18)22(27)29)15-9-3-4-10-16(15)25-23(24)30/h3-5,7-10,17-19H,6,11-12H2,1-2H3,(H,25,30)/t17-,18-,19+,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 401.47 g/mol, XLogP of 2.73, 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'-(2,6-dimethylphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is sourced from PubChem (CID 51663138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).