(3R,3'aS,8'aS,8'bS)-5-bromo-2'-[[(2R)-oxolan-2-yl]methyl]spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

C21H22BrN3O4 — CID 124894716

IUPAC(3R,3'aS,8'aS,8'bS)-5-bromo-2'-[[(2R)-oxolan-2-yl]methyl]spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESO=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C(=O)N1C[C@H]1CCCO1
InChIInChI=1S/C21H22BrN3O4/c22-11-5-6-14-13(9-11)21(20(28)23-14)17-16(15-4-1-7-25(15)21)18(26)24(19(17)27)10-12-3-2-8-29-12/h5-6,9,12,15-17H,1-4,7-8,10H2,(H,23,28)/t12-,15+,16-,17-,21+/m1/s1
InChIKeyQXYVMUHKWBRZGT-MQICVETMSA-N
MW460.33 g/mol
LogP1.85
Rot. Bonds2

About (3R,3'aS,8'aS,8'bS)-5-bromo-2'-[[(2R)-oxolan-2-yl]methyl]spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

(3R,3'aS,8'aS,8'bS)-5-bromo-2'-[[(2R)-oxolan-2-yl]methyl]spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 124894716) has the molecular formula C21H22BrN3O4 and a molecular weight of 460.33 g/mol. Its IUPAC name is (3R,3'aS,8'aS,8'bS)-5-bromo-2'-[[(2R)-oxolan-2-yl]methyl]spiro[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'aS,8'aS,8'bS)-5-bromo-2'-[[(2R)-oxolan-2-yl]methyl]spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
PubChem CID124894716
Molecular FormulaC21H22BrN3O4
Molecular Weight460.33 g/mol
Exact Mass459.08
IUPAC Name(3R,3'aS,8'aS,8'bS)-5-bromo-2'-[[(2R)-oxolan-2-yl]methyl]spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESO=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C(=O)N1C[C@H]1CCCO1
InChIInChI=1S/C21H22BrN3O4/c22-11-5-6-14-13(9-11)21(20(28)23-14)17-16(15-4-1-7-25(15)21)18(26)24(19(17)27)10-12-3-2-8-29-12/h5-6,9,12,15-17H,1-4,7-8,10H2,(H,23,28)/t12-,15+,16-,17-,21+/m1/s1
InChIKeyQXYVMUHKWBRZGT-MQICVETMSA-N
XLogP1.85
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,3'aS,8'aS,8'bS)-5-bromo-2'-[[(2R)-oxolan-2-yl]methyl]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

(3R,3'aR,8'aS,8'bS)-5-bromo-2'-(2-methoxyethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 100824128
(3R,3'aS,8'aS,8'bS)-5-bromo-2'-(2-methoxyethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124789074
(3S,3'aR,8'aR,8'bR)-5-bromo-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6576328
(3S,3'aS,8'aS,8'bS)-5-bromo-2'-naphthalen-2-ylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 26898382
(1S,3R,3aR,6aS)-5'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98168753
(1S,3R,3aR,6aR)-5'-bromo-1-[(3,4-dihydroxyphenyl)methyl]-5-[[(2S)-oxolan-2-yl]methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98168755
(3S,3'aS,8'aS,8'bS)-5-bromo-2'-(2-methoxyphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124773347
(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'bS)-5-chloro-2'-(2-methoxyethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 11910151
(3R,3'aR,8'aS,8'bS)-5-chloro-2'-(2-methoxyethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 100824347
(3S,3'aR,8'aR,8'bR)-2'-benzylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6554127
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 (3R,3'aS,8'aS,8'bS)-5-bromo-2'-[[(2R)-oxolan-2-yl]methyl]spiro[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'aS,8'aS,8'bS)-5-bromo-2'-[[(2R)-oxolan-2-yl]methyl]spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 124894716) is (3R,3'aS,8'aS,8'bS)-5-bromo-2'-[[(2R)-oxolan-2-yl]methyl]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 (3R,3'aS,8'aS,8'bS)-5-bromo-2'-[[(2R)-oxolan-2-yl]methyl]spiro[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'aS,8'aS,8'bS)-5-bromo-2'-[[(2R)-oxolan-2-yl]methyl]spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C(=O)N1C[C@H]1CCCO1.
What is the InChIKey of (3R,3'aS,8'aS,8'bS)-5-bromo-2'-[[(2R)-oxolan-2-yl]methyl]spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The InChIKey is QXYVMUHKWBRZGT-MQICVETMSA-N. The full InChI is InChI=1S/C21H22BrN3O4/c22-11-5-6-14-13(9-11)21(20(28)23-14)17-16(15-4-1-7-25(15)21)18(26)24(19(17)27)10-12-3-2-8-29-12/h5-6,9,12,15-17H,1-4,7-8,10H2,(H,23,28)/t12-,15+,16-,17-,21+/m1/s1.
What are the key properties of (3R,3'aS,8'aS,8'bS)-5-bromo-2'-[[(2R)-oxolan-2-yl]methyl]spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
(3R,3'aS,8'aS,8'bS)-5-bromo-2'-[[(2R)-oxolan-2-yl]methyl]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 460.33 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'aS,8'aS,8'bS)-5-bromo-2'-[[(2R)-oxolan-2-yl]methyl]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 124894716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).