(3S,3'aS,8'aS,8'bS)-5-bromo-2'-(2-methoxy-5-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

C23H19BrN4O6 — CID 124820073

IUPAC(3S,3'aS,8'aS,8'bS)-5-bromo-2'-(2-methoxy-5-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCOc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O
InChIInChI=1S/C23H19BrN4O6/c1-34-17-7-5-12(28(32)33)10-16(17)27-20(29)18-15-3-2-8-26(15)23(19(18)21(27)30)13-9-11(24)4-6-14(13)25-22(23)31/h4-7,9-10,15,18-19H,2-3,8H2,1H3,(H,25,31)/t15-,18+,19+,23+/m0/s1
InChIKeyUACZHXRJBAQXAZ-LEWJJULVSA-N
MW527.33 g/mol
LogP2.80
Rot. Bonds3

About (3S,3'aS,8'aS,8'bS)-5-bromo-2'-(2-methoxy-5-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

(3S,3'aS,8'aS,8'bS)-5-bromo-2'-(2-methoxy-5-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 124820073) has the molecular formula C23H19BrN4O6 and a molecular weight of 527.33 g/mol. Its IUPAC name is (3S,3'aS,8'aS,8'bS)-5-bromo-2'-(2-methoxy-5-nitrophenyl)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'aS,8'aS,8'bS)-5-bromo-2'-(2-methoxy-5-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
PubChem CID124820073
Molecular FormulaC23H19BrN4O6
Molecular Weight527.33 g/mol
Exact Mass526.05
IUPAC Name(3S,3'aS,8'aS,8'bS)-5-bromo-2'-(2-methoxy-5-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCOc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O
InChIInChI=1S/C23H19BrN4O6/c1-34-17-7-5-12(28(32)33)10-16(17)27-20(29)18-15-3-2-8-26(15)23(19(18)21(27)30)13-9-11(24)4-6-14(13)25-22(23)31/h4-7,9-10,15,18-19H,2-3,8H2,1H3,(H,25,31)/t15-,18+,19+,23+/m0/s1
InChIKeyUACZHXRJBAQXAZ-LEWJJULVSA-N
XLogP2.80
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3S,3'aS,8'aS,8'bS)-5-bromo-2'-(2-methoxy-5-nitrophenyl)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

5-bromo-2'-(2-methoxy-5-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 3916057
(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)-5-fluoro-2'-(2-methoxy-4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 41002195
(3R,3'aR,8'aR,8'bS)-5-ethyl-2'-(2-methoxy-4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51705289
(3S,3'aS,8'aS,8'bS)-6-chloro-2'-(2-methoxy-5-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124790525
(3R,3'aR,8'aR,8'bR)-5-chloro-2'-(2-methoxy-5-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6354576
(3S,3'aS,8'aR,8'bS)-5-chloro-2'-(2-methoxy-5-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 93117715
5-methyl-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 3779147
(3aR,8aS,8bR)-2-(2-methoxy-5-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,2'-indene]-1,1',3,3'-tetrone
CID 26917042
(3aR,8aR,8bS)-2-(2-methoxy-5-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,2'-indene]-1,1',3,3'-tetrone
CID 98511289
(3S,3'aS,8'aS,8'bS)-5-fluoro-2'-(2-methyl-4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124818527
(3R,3'aR,8'aR,8'bS)-2'-(2-methoxy-4-nitrophenyl)-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 41030242

Frequently Asked Questions

What is the IUPAC name of (3S,3'aS,8'aS,8'bS)-5-bromo-2'-(2-methoxy-5-nitrophenyl)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'aS,8'aS,8'bS)-5-bromo-2'-(2-methoxy-5-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 124820073) is (3S,3'aS,8'aS,8'bS)-5-bromo-2'-(2-methoxy-5-nitrophenyl)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'aS,8'aS,8'bS)-5-bromo-2'-(2-methoxy-5-nitrophenyl)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'aS,8'aS,8'bS)-5-bromo-2'-(2-methoxy-5-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O.
What is the InChIKey of (3S,3'aS,8'aS,8'bS)-5-bromo-2'-(2-methoxy-5-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The InChIKey is UACZHXRJBAQXAZ-LEWJJULVSA-N. The full InChI is InChI=1S/C23H19BrN4O6/c1-34-17-7-5-12(28(32)33)10-16(17)27-20(29)18-15-3-2-8-26(15)23(19(18)21(27)30)13-9-11(24)4-6-14(13)25-22(23)31/h4-7,9-10,15,18-19H,2-3,8H2,1H3,(H,25,31)/t15-,18+,19+,23+/m0/s1.
What are the key properties of (3S,3'aS,8'aS,8'bS)-5-bromo-2'-(2-methoxy-5-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
(3S,3'aS,8'aS,8'bS)-5-bromo-2'-(2-methoxy-5-nitrophenyl)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 527.33 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'aS,8'aS,8'bS)-5-bromo-2'-(2-methoxy-5-nitrophenyl)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 124820073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).