(3aR,4R,8aS,8bS)-1'-ethyl-2-(2-methyl-3-nitrophenyl)spiro[5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium-4,3'-indole]-1,2',3-trione

C25H25N4O5+ — CID 6587210

IUPAC(3aR,4R,8aS,8bS)-1'-ethyl-2-(2-methyl-3-nitrophenyl)spiro[5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium-4,3'-indole]-1,2',3-trione
SMILESCCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]1[C@@H]1CCC[NH+]12
InChIInChI=1S/C25H24N4O5/c1-3-26-18-9-5-4-8-15(18)25(24(26)32)21-20(19-12-7-13-27(19)25)22(30)28(23(21)31)16-10-6-11-17(14(16)2)29(33)34/h4-6,8-11,19-21H,3,7,12-13H2,1-2H3/p+1/t19-,20+,21-,25-/m0/s1
InChIKeySTZFWFBWYIPTPF-PDFGSZSQSA-O
MW461.50 g/mol
LogP1.33
Rot. Bonds3

About (3aR,4R,8aS,8bS)-1'-ethyl-2-(2-methyl-3-nitrophenyl)spiro[5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium-4,3'-indole]-1,2',3-trione

(3aR,4R,8aS,8bS)-1'-ethyl-2-(2-methyl-3-nitrophenyl)spiro[5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium-4,3'-indole]-1,2',3-trione (PubChem CID 6587210) has the molecular formula C25H25N4O5+ and a molecular weight of 461.50 g/mol. Its IUPAC name is (3aR,4R,8aS,8bS)-1'-ethyl-2-(2-methyl-3-nitrophenyl)spiro[5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium-4,3'-indole]-1,2',3-trione.

Molecular Properties

Compound Name(3aR,4R,8aS,8bS)-1'-ethyl-2-(2-methyl-3-nitrophenyl)spiro[5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium-4,3'-indole]-1,2',3-trione
PubChem CID6587210
Molecular FormulaC25H25N4O5+
Molecular Weight461.50 g/mol
Exact Mass461.18
IUPAC Name(3aR,4R,8aS,8bS)-1'-ethyl-2-(2-methyl-3-nitrophenyl)spiro[5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium-4,3'-indole]-1,2',3-trione
SMILESCCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]1[C@@H]1CCC[NH+]12
InChIInChI=1S/C25H24N4O5/c1-3-26-18-9-5-4-8-15(18)25(24(26)32)21-20(19-12-7-13-27(19)25)22(30)28(23(21)31)16-10-6-11-17(14(16)2)29(33)34/h4-6,8-11,19-21H,3,7,12-13H2,1-2H3/p+1/t19-,20+,21-,25-/m0/s1
InChIKeySTZFWFBWYIPTPF-PDFGSZSQSA-O
XLogP1.33
TPSA105.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3aR,4R,8aS,8bS)-1'-ethyl-2-(4-methyl-3-nitrophenyl)spiro[5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium-4,3'-indole]-1,2',3-trione
CID 6588400
(3R,3'aR,8'aS,8'bS)-6,7-dimethyl-2'-(2-methyl-5-nitrophenyl)spiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione
CID 2048991
(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
(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
(3aR,4R,8aS,8bR)-1'-ethyl-2-(2-methyl-5-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 124816221
(3S,3'aR,8'aS,8'bS)-2'-(2,6-dimethylphenyl)spiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione
CID 11909427
(3S,3'aR,8'aS,8'bS)-5-ethyl-2'-phenylspiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione
CID 7662046
(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
(3S,3'aR,8'aR,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 40983770
(3R,3'aS,8'aR,8'bS)-2'-(4-fluorophenyl)spiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione
CID 7347173
(3aR,4R,8aR,8bS)-1'-ethyl-2-(2-fluorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 98195779

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,8aS,8bS)-1'-ethyl-2-(2-methyl-3-nitrophenyl)spiro[5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium-4,3'-indole]-1,2',3-trione?
The IUPAC name of (3aR,4R,8aS,8bS)-1'-ethyl-2-(2-methyl-3-nitrophenyl)spiro[5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium-4,3'-indole]-1,2',3-trione (CID 6587210) is (3aR,4R,8aS,8bS)-1'-ethyl-2-(2-methyl-3-nitrophenyl)spiro[5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium-4,3'-indole]-1,2',3-trione.
What is the SMILES notation for (3aR,4R,8aS,8bS)-1'-ethyl-2-(2-methyl-3-nitrophenyl)spiro[5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium-4,3'-indole]-1,2',3-trione?
The canonical SMILES for (3aR,4R,8aS,8bS)-1'-ethyl-2-(2-methyl-3-nitrophenyl)spiro[5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium-4,3'-indole]-1,2',3-trione is CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]1[C@@H]1CCC[NH+]12.
What is the InChIKey of (3aR,4R,8aS,8bS)-1'-ethyl-2-(2-methyl-3-nitrophenyl)spiro[5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium-4,3'-indole]-1,2',3-trione?
The InChIKey is STZFWFBWYIPTPF-PDFGSZSQSA-O. The full InChI is InChI=1S/C25H24N4O5/c1-3-26-18-9-5-4-8-15(18)25(24(26)32)21-20(19-12-7-13-27(19)25)22(30)28(23(21)31)16-10-6-11-17(14(16)2)29(33)34/h4-6,8-11,19-21H,3,7,12-13H2,1-2H3/p+1/t19-,20+,21-,25-/m0/s1.
What are the key properties of (3aR,4R,8aS,8bS)-1'-ethyl-2-(2-methyl-3-nitrophenyl)spiro[5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium-4,3'-indole]-1,2',3-trione?
(3aR,4R,8aS,8bS)-1'-ethyl-2-(2-methyl-3-nitrophenyl)spiro[5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium-4,3'-indole]-1,2',3-trione has a molecular weight of 461.50 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,8aS,8bS)-1'-ethyl-2-(2-methyl-3-nitrophenyl)spiro[5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium-4,3'-indole]-1,2',3-trione is sourced from PubChem (CID 6587210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).