(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

C24H22N4O5 — CID 40928622

IUPAC(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
SMILESCCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCCN21
InChIInChI=1S/C24H22N4O5/c1-2-13-5-3-6-16-20(13)25-23(31)24(16)19-18(17-7-4-12-26(17)24)21(29)27(22(19)30)14-8-10-15(11-9-14)28(32)33/h3,5-6,8-11,17-19H,2,4,7,12H2,1H3,(H,25,31)/t17-,18-,19+,24+/m1/s1
InChIKeyHYDLLJOQCTWYSF-FVJVTNMWSA-N
MW446.46 g/mol
LogP2.59
Rot. Bonds3

About (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

(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 (PubChem CID 40928622) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40928622
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Name(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
SMILESCCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCCN21
InChIInChI=1S/C24H22N4O5/c1-2-13-5-3-6-16-20(13)25-23(31)24(16)19-18(17-7-4-12-26(17)24)21(29)27(22(19)30)14-8-10-15(11-9-14)28(32)33/h3,5-6,8-11,17-19H,2,4,7,12H2,1H3,(H,25,31)/t17-,18-,19+,24+/m1/s1
InChIKeyHYDLLJOQCTWYSF-FVJVTNMWSA-N
XLogP2.59
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'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'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'aR,8'bS)-6-chloro-7-methyl-2'-(4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 41032510
7-chloro-5-methyl-2'-(4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4859539
(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
(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'aS,8'aR,8'bS)-5-methyl-2'-(4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 93115525
(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
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
(3aR,4R,8aS,8bS)-1'-ethyl-2-(4-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 26897180
(3aS,4R,8aR,8bS)-1'-ethyl-2-(4-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 41035053
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCCN21.
What is the InChIKey of (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?
The InChIKey is HYDLLJOQCTWYSF-FVJVTNMWSA-N. The full InChI is InChI=1S/C24H22N4O5/c1-2-13-5-3-6-16-20(13)25-23(31)24(16)19-18(17-7-4-12-26(17)24)21(29)27(22(19)30)14-8-10-15(11-9-14)28(32)33/h3,5-6,8-11,17-19H,2,4,7,12H2,1H3,(H,25,31)/t17-,18-,19+,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 446.46 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40928622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).