(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

C26H26N4O6 — CID 26903683

IUPAC(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
SMILESCCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(OC)c([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@@H]2CCCN21
InChIInChI=1S/C26H26N4O6/c1-4-14-7-5-8-15-22(14)27-25(33)26(15)21-20(16-9-6-10-28(16)26)23(31)29(24(21)32)17-12-19(36-3)18(30(34)35)11-13(17)2/h5,7-8,11-12,16,20-21H,4,6,9-10H2,1-3H3,(H,27,33)/t16-,20+,21-,26-/m0/s1
InChIKeyXKDZDNYNWNYBJG-CPVJYWEUSA-N
MW490.52 g/mol
LogP2.91
Rot. Bonds4

About (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

(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 (PubChem CID 26903683) has the molecular formula C26H26N4O6 and a molecular weight of 490.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID26903683
Molecular FormulaC26H26N4O6
Molecular Weight490.52 g/mol
Exact Mass490.19
IUPAC Name(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
SMILESCCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(OC)c([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@@H]2CCCN21
InChIInChI=1S/C26H26N4O6/c1-4-14-7-5-8-15-22(14)27-25(33)26(15)21-20(16-9-6-10-28(16)26)23(31)29(24(21)32)17-12-19(36-3)18(30(34)35)11-13(17)2/h5,7-8,11-12,16,20-21H,4,6,9-10H2,1-3H3,(H,27,33)/t16-,20+,21-,26-/m0/s1
InChIKeyXKDZDNYNWNYBJG-CPVJYWEUSA-N
XLogP2.91
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 52.91
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'}

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Related Compounds

(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
(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
2'-(4-chloro-2-methoxy-5-methylphenyl)-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4888660
(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
(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
(3R,3'aR,8'aS,8'bR)-7-ethyl-2'-(3-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124770276
(3R,3'aR,8'aR,8'bS)-7-ethyl-2'-(4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 40928622
(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
(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
(3S,3'aR,8'aR,8'bS)-7-methyl-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 41001657
(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'-(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(OC)c([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@@H]2CCCN21.
What is the InChIKey of (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?
The InChIKey is XKDZDNYNWNYBJG-CPVJYWEUSA-N. The full InChI is InChI=1S/C26H26N4O6/c1-4-14-7-5-8-15-22(14)27-25(33)26(15)21-20(16-9-6-10-28(16)26)23(31)29(24(21)32)17-12-19(36-3)18(30(34)35)11-13(17)2/h5,7-8,11-12,16,20-21H,4,6,9-10H2,1-3H3,(H,27,33)/t16-,20+,21-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 490.52 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 26903683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).