(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

C25H25N4O5+ — CID 2048991

IUPAC(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
SMILESCc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(C(=O)Nc3c1ccc(C)c3C)[NH+]1CCC[C@@H]21
InChIInChI=1S/C25H24N4O5/c1-12-7-9-16-21(14(12)3)26-24(32)25(16)20-19(17-5-4-10-27(17)25)22(30)28(23(20)31)18-11-15(29(33)34)8-6-13(18)2/h6-9,11,17,19-20H,4-5,10H2,1-3H3,(H,26,32)/p+1/t17-,19+,20-,25-/m0/s1
InChIKeyQOZZZKKZISDQMQ-UJAPCULTSA-O
MW461.50 g/mol
LogP1.53
Rot. Bonds2

About (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

(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 (PubChem CID 2048991) has the molecular formula C25H25N4O5+ and a molecular weight of 461.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2048991
Molecular FormulaC25H25N4O5+
Molecular Weight461.50 g/mol
Exact Mass461.18
IUPAC Name(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
SMILESCc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(C(=O)Nc3c1ccc(C)c3C)[NH+]1CCC[C@@H]21
InChIInChI=1S/C25H24N4O5/c1-12-7-9-16-21(14(12)3)26-24(32)25(16)20-19(17-5-4-10-27(17)25)22(30)28(23(20)31)18-11-15(29(33)34)8-6-13(18)2/h6-9,11,17,19-20H,4-5,10H2,1-3H3,(H,26,32)/p+1/t17-,19+,20-,25-/m0/s1
InChIKeyQOZZZKKZISDQMQ-UJAPCULTSA-O
XLogP1.53
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 51.53
H-Bond Donors ≤ 52
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'}

Analyze (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 with MolForge

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Related Compounds

(3S,3'aS,8'aS,8'bS)-6,7-dimethyl-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 26899348
6,7-dimethyl-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 4921328
(3S,3'aR,8'aS,8'bS)-2'-(2,4-dimethylphenyl)-5-methylspiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione
CID 11875662
ethyl 4-[(3S,3'aR,8'aR,8'bR)-6-chloro-7-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-2'-yl]benzoate
CID 6589190
(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
(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
(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)-2'-(2,5-dichlorophenyl)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 2018172
(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
(1R,2S,6S,7R)-4-(2-methyl-5-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98247564
(3S,3'aR,8'aS,8'bR)-5-fluoro-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 11898956
(3S,3'aS,8'aR,8'bS)-6-chloro-2'-(2-chloro-4-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 98507912

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(C(=O)Nc3c1ccc(C)c3C)[NH+]1CCC[C@@H]21.
What is the InChIKey of (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?
The InChIKey is QOZZZKKZISDQMQ-UJAPCULTSA-O. The full InChI is InChI=1S/C25H24N4O5/c1-12-7-9-16-21(14(12)3)26-24(32)25(16)20-19(17-5-4-10-27(17)25)22(30)28(23(20)31)18-11-15(29(33)34)8-6-13(18)2/h6-9,11,17,19-20H,4-5,10H2,1-3H3,(H,26,32)/p+1/t17-,19+,20-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 461.50 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2048991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).