2'-butan-2-yl-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

C20H22ClN3O3 — CID 4896206

IUPAC2'-butan-2-yl-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCCC(C)N1C(=O)C2C3CCCN3C3(C(=O)Nc4c(Cl)cccc43)C2C1=O
InChIInChI=1S/C20H22ClN3O3/c1-3-10(2)24-17(25)14-13-8-5-9-23(13)20(15(14)18(24)26)11-6-4-7-12(21)16(11)22-19(20)27/h4,6-7,10,13-15H,3,5,8-9H2,1-2H3,(H,22,27)
InChIKeyBMBGYCLIDWPTEJ-UHFFFAOYSA-N
MW387.87 g/mol
LogP2.37
Rot. Bonds2

About 2'-butan-2-yl-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

2'-butan-2-yl-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 4896206) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 2'-butan-2-yl-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione.

Molecular Properties

Compound Name2'-butan-2-yl-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
PubChem CID4896206
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name2'-butan-2-yl-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCCC(C)N1C(=O)C2C3CCCN3C3(C(=O)Nc4c(Cl)cccc43)C2C1=O
InChIInChI=1S/C20H22ClN3O3/c1-3-10(2)24-17(25)14-13-8-5-9-23(13)20(15(14)18(24)26)11-6-4-7-12(21)16(11)22-19(20)27/h4,6-7,10,13-15H,3,5,8-9H2,1-2H3,(H,22,27)
InChIKeyBMBGYCLIDWPTEJ-UHFFFAOYSA-N
XLogP2.37
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,3'aR,8'aR,8'bS)-2'-[(2S)-butan-2-yl]-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 11910211
2'-butan-2-yl-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4971607
(3R,3'aR,8'aS,8'bS)-7-chloro-2'-(2-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51555673
(3R,3'aS,8'aS,8'bS)-7-chloro-2'-(2,5-dichlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 100824687
7-chloro-2'-naphthalen-2-ylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 5144640
[4-(7-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)phenyl] acetate
CID 4888097
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
2'-(1,3-benzodioxol-5-yl)-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4834582
(3S,3'aR,8'aR,8'bR)-7-chloro-2'-(3-chloro-2-methylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124769778
(3S,3'aS,8'aS,8'bS)-2'-(4-chloro-2-methoxy-5-methylphenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124770620
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'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

Frequently Asked Questions

What is the IUPAC name of 2'-butan-2-yl-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The IUPAC name of 2'-butan-2-yl-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 4896206) is 2'-butan-2-yl-7-chlorospiro[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'-butan-2-yl-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The canonical SMILES for 2'-butan-2-yl-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is CCC(C)N1C(=O)C2C3CCCN3C3(C(=O)Nc4c(Cl)cccc43)C2C1=O.
What is the InChIKey of 2'-butan-2-yl-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The InChIKey is BMBGYCLIDWPTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-3-10(2)24-17(25)14-13-8-5-9-23(13)20(15(14)18(24)26)11-6-4-7-12(21)16(11)22-19(20)27/h4,6-7,10,13-15H,3,5,8-9H2,1-2H3,(H,22,27).
What are the key properties of 2'-butan-2-yl-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
2'-butan-2-yl-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione has a molecular weight of 387.87 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-butan-2-yl-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is sourced from PubChem (CID 4896206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).