(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

C25H24N4O6 — CID 51705289

IUPAC(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
SMILESCCc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3OC)C(=O)[C@@H]2[C@H]2CCCN21
InChIInChI=1S/C25H24N4O6/c1-3-13-6-8-16-15(11-13)25(24(32)26-16)21-20(18-5-4-10-27(18)25)22(30)28(23(21)31)17-9-7-14(29(33)34)12-19(17)35-2/h6-9,11-12,18,20-21H,3-5,10H2,1-2H3,(H,26,32)/t18-,20-,21+,25+/m1/s1
InChIKeyUHVFHSHMKTYUAX-ZHBILRMLSA-N
MW476.49 g/mol
LogP2.60
Rot. Bonds4

About (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

(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 (PubChem CID 51705289) has the molecular formula C25H24N4O6 and a molecular weight of 476.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51705289
Molecular FormulaC25H24N4O6
Molecular Weight476.49 g/mol
Exact Mass476.17
IUPAC Name(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
SMILESCCc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3OC)C(=O)[C@@H]2[C@H]2CCCN21
InChIInChI=1S/C25H24N4O6/c1-3-13-6-8-16-15(11-13)25(24(32)26-16)21-20(18-5-4-10-27(18)25)22(30)28(23(21)31)17-9-7-14(29(33)34)12-19(17)35-2/h6-9,11-12,18,20-21H,3-5,10H2,1-2H3,(H,26,32)/t18-,20-,21+,25+/m1/s1
InChIKeyUHVFHSHMKTYUAX-ZHBILRMLSA-N
XLogP2.60
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 52.60
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'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 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-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
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
(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
(3R,3'aS,8'aR,8'bS)-6-chloro-2'-(2-methoxy-4-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 41032379
2'-(2-methoxy-4-nitrophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 3941369
(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'aS,8'bS)-5-chloro-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 51553924
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
methyl 2-(5-ethyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)benzoate
CID 4837108
(3S,3'aR,8'aR,8'bS)-5-ethyl-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51434290
(3S,3'aR,8'aR,8'bR)-2'-(3,5-dimethylphenyl)-5-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124769636

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3OC)C(=O)[C@@H]2[C@H]2CCCN21.
What is the InChIKey of (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?
The InChIKey is UHVFHSHMKTYUAX-ZHBILRMLSA-N. The full InChI is InChI=1S/C25H24N4O6/c1-3-13-6-8-16-15(11-13)25(24(32)26-16)21-20(18-5-4-10-27(18)25)22(30)28(23(21)31)17-9-7-14(29(33)34)12-19(17)35-2/h6-9,11-12,18,20-21H,3-5,10H2,1-2H3,(H,26,32)/t18-,20-,21+,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 476.49 g/mol, XLogP of 2.60, 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'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 is sourced from PubChem (CID 51705289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).