2'-tert-butyl-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

C22H27N3O3 — CID 4893940

IUPAC2'-tert-butyl-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCc1ccc2c(c1C)NC(=O)C21C2C(=O)N(C(C)(C)C)C(=O)C2C2CCCN21
InChIInChI=1S/C22H27N3O3/c1-11-8-9-13-17(12(11)2)23-20(28)22(13)16-15(14-7-6-10-24(14)22)18(26)25(19(16)27)21(3,4)5/h8-9,14-16H,6-7,10H2,1-5H3,(H,23,28)
InChIKeyBMJSYEVPAQQTQQ-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.33
Rot. Bonds

About 2'-tert-butyl-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

2'-tert-butyl-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 4893940) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2'-tert-butyl-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione.

Molecular Properties

Compound Name2'-tert-butyl-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
PubChem CID4893940
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name2'-tert-butyl-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCc1ccc2c(c1C)NC(=O)C21C2C(=O)N(C(C)(C)C)C(=O)C2C2CCCN21
InChIInChI=1S/C22H27N3O3/c1-11-8-9-13-17(12(11)2)23-20(28)22(13)16-15(14-7-6-10-24(14)22)18(26)25(19(16)27)21(3,4)5/h8-9,14-16H,6-7,10H2,1-5H3,(H,23,28)
InChIKeyBMJSYEVPAQQTQQ-UHFFFAOYSA-N
XLogP2.33
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2'-tert-butyl-6,7-dimethylspiro[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'-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'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
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
2'-(2-bromophenyl)-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 3830490
(3R,3'aR,8'aS,8'bR)-2'-(2,4-dichlorophenyl)-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124827721
(3R,3'aR,8'aR,8'bS)-2'-(2,4-dichlorophenyl)-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 41033692
(3R,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6354432
(3S,3'aS,8'aS,8'bS)-6,7-dimethyl-2'-(2-methyl-5-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 26899348
(3S,3'aR,8'aR,8'bS)-6,7-dimethyl-2'-(2-methyl-3-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 40983770
6,7-dimethyl-2'-(2-methyl-5-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4921328
(3R,3'aR,8'aS,8'bS)-6,7-dimethyl-2'-(2-methyl-3-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 2041025
2'-tert-butyl-5-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4974802

Frequently Asked Questions

What is the IUPAC name of 2'-tert-butyl-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The IUPAC name of 2'-tert-butyl-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 4893940) is 2'-tert-butyl-6,7-dimethylspiro[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 2'-tert-butyl-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The canonical SMILES for 2'-tert-butyl-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is Cc1ccc2c(c1C)NC(=O)C21C2C(=O)N(C(C)(C)C)C(=O)C2C2CCCN21.
What is the InChIKey of 2'-tert-butyl-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The InChIKey is BMJSYEVPAQQTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-11-8-9-13-17(12(11)2)23-20(28)22(13)16-15(14-7-6-10-24(14)22)18(26)25(19(16)27)21(3,4)5/h8-9,14-16H,6-7,10H2,1-5H3,(H,23,28).
What are the key properties of 2'-tert-butyl-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
2'-tert-butyl-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione has a molecular weight of 381.48 g/mol, XLogP of 2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-tert-butyl-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is sourced from PubChem (CID 4893940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).