(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

C24H22N4O6 — CID 98506785

IUPAC(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
SMILESCOc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCCN21
InChIInChI=1S/C24H22N4O6/c1-12-5-6-13(10-18(12)28(32)33)27-21(29)19-17-4-3-9-26(17)24(20(19)22(27)30)15-11-14(34-2)7-8-16(15)25-23(24)31/h5-8,10-11,17,19-20H,3-4,9H2,1-2H3,(H,25,31)/t17-,19-,20+,24-/m1/s1
InChIKeyJQLILFXQTBDGDW-ZHNFZGJGSA-N
MW462.46 g/mol
LogP2.34
Rot. Bonds3

About (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

(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 (PubChem CID 98506785) has the molecular formula C24H22N4O6 and a molecular weight of 462.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98506785
Molecular FormulaC24H22N4O6
Molecular Weight462.46 g/mol
Exact Mass462.15
IUPAC Name(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
SMILESCOc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCCN21
InChIInChI=1S/C24H22N4O6/c1-12-5-6-13(10-18(12)28(32)33)27-21(29)19-17-4-3-9-26(17)24(20(19)22(27)30)15-11-14(34-2)7-8-16(15)25-23(24)31/h5-8,10-11,17,19-20H,3-4,9H2,1-2H3,(H,25,31)/t17-,19-,20+,24-/m1/s1
InChIKeyJQLILFXQTBDGDW-ZHNFZGJGSA-N
XLogP2.34
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 52.34
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'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 with MolForge

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Related Compounds

(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
(3S,3'aR,8'aS,8'bR)-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 41020153
(3S,3'aR,8'aR,8'bS)-2'-(4-chlorophenyl)-5-methoxyspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 41028981
2'-(4-methoxyphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4239743
(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
(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'aS,8'bR)-2'-(3,4-dimethylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124774221
(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
(3S,3'aR,8'aR,8'bS)-5-chloro-2'-(3,4-dimethylphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 98452576
(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'aS,8'bR)-5-methyl-2'-naphthalen-2-ylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124860167
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCCN21.
What is the InChIKey of (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?
The InChIKey is JQLILFXQTBDGDW-ZHNFZGJGSA-N. The full InChI is InChI=1S/C24H22N4O6/c1-12-5-6-13(10-18(12)28(32)33)27-21(29)19-17-4-3-9-26(17)24(20(19)22(27)30)15-11-14(34-2)7-8-16(15)25-23(24)31/h5-8,10-11,17,19-20H,3-4,9H2,1-2H3,(H,25,31)/t17-,19-,20+,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.46 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98506785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).