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

C24H21FN4O6 — CID 124816661

IUPAC(3R,3'aS,8'aS,8'bS)-5-fluoro-2'-(5-methoxy-2-methyl-4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCOc1cc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccc(F)cc54)[C@H]3C2=O)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C24H21FN4O6/c1-11-8-17(29(33)34)18(35-2)10-16(11)28-21(30)19-15-4-3-7-27(15)24(20(19)22(28)31)13-9-12(25)5-6-14(13)26-23(24)32/h5-6,8-10,15,19-20H,3-4,7H2,1-2H3,(H,26,32)/t15-,19+,20+,24-/m0/s1
InChIKeyQJMTVDYYNXWLHH-MGXMAZEZSA-N
MW480.45 g/mol
LogP2.48
Rot. Bonds3

About (3R,3'aS,8'aS,8'bS)-5-fluoro-2'-(5-methoxy-2-methyl-4-nitrophenyl)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-fluoro-2'-(5-methoxy-2-methyl-4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 124816661) has the molecular formula C24H21FN4O6 and a molecular weight of 480.45 g/mol. Its IUPAC name is (3R,3'aS,8'aS,8'bS)-5-fluoro-2'-(5-methoxy-2-methyl-4-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(3R,3'aS,8'aS,8'bS)-5-fluoro-2'-(5-methoxy-2-methyl-4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
PubChem CID124816661
Molecular FormulaC24H21FN4O6
Molecular Weight480.45 g/mol
Exact Mass480.14
IUPAC Name(3R,3'aS,8'aS,8'bS)-5-fluoro-2'-(5-methoxy-2-methyl-4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCOc1cc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccc(F)cc54)[C@H]3C2=O)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C24H21FN4O6/c1-11-8-17(29(33)34)18(35-2)10-16(11)28-21(30)19-15-4-3-7-27(15)24(20(19)22(28)31)13-9-12(25)5-6-14(13)26-23(24)32/h5-6,8-10,15,19-20H,3-4,7H2,1-2H3,(H,26,32)/t15-,19+,20+,24-/m0/s1
InChIKeyQJMTVDYYNXWLHH-MGXMAZEZSA-N
XLogP2.48
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 52.48
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 (3R,3'aS,8'aS,8'bS)-5-fluoro-2'-(5-methoxy-2-methyl-4-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

(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
(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
(3S,3'aS,8'aS,8'bS)-7-chloro-2'-(5-methoxy-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 124818771
(3R,3'aS,8'aS,8'bS)-5-fluoro-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 124805355
(3R,3'aR,8'aR,8'bR)-7-ethyl-2'-(5-methoxy-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 124770566
(3R,3'aR,8'aS,8'bS)-7-ethyl-2'-(5-methoxy-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 26903683
(3S,3'aS,8'aS,8'bS)-5-fluoro-2'-(4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 26899588
(3S,3'aR,8'aR,8'bS)-5-methoxy-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 98506785
(3aS,4S,8aR,8bS)-1'-ethyl-2-(5-methoxy-2-methyl-4-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 93115567
(3S,3'aS,8'aS,8'bS)-5-fluoro-2'-(4-methoxyphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124762832
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
(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

Frequently Asked Questions

What is the IUPAC name of (3R,3'aS,8'aS,8'bS)-5-fluoro-2'-(5-methoxy-2-methyl-4-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 (3R,3'aS,8'aS,8'bS)-5-fluoro-2'-(5-methoxy-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 124816661) is (3R,3'aS,8'aS,8'bS)-5-fluoro-2'-(5-methoxy-2-methyl-4-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 (3R,3'aS,8'aS,8'bS)-5-fluoro-2'-(5-methoxy-2-methyl-4-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 (3R,3'aS,8'aS,8'bS)-5-fluoro-2'-(5-methoxy-2-methyl-4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is COc1cc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccc(F)cc54)[C@H]3C2=O)c(C)cc1[N+](=O)[O-].
What is the InChIKey of (3R,3'aS,8'aS,8'bS)-5-fluoro-2'-(5-methoxy-2-methyl-4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The InChIKey is QJMTVDYYNXWLHH-MGXMAZEZSA-N. The full InChI is InChI=1S/C24H21FN4O6/c1-11-8-17(29(33)34)18(35-2)10-16(11)28-21(30)19-15-4-3-7-27(15)24(20(19)22(28)31)13-9-12(25)5-6-14(13)26-23(24)32/h5-6,8-10,15,19-20H,3-4,7H2,1-2H3,(H,26,32)/t15-,19+,20+,24-/m0/s1.
What are the key properties of (3R,3'aS,8'aS,8'bS)-5-fluoro-2'-(5-methoxy-2-methyl-4-nitrophenyl)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-fluoro-2'-(5-methoxy-2-methyl-4-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 480.45 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'aS,8'aS,8'bS)-5-fluoro-2'-(5-methoxy-2-methyl-4-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 124816661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).