(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

C24H24N3O3+ — CID 11909427

IUPAC(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
SMILESCc1cccc(C)c1N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccccc31)[NH+]1CCC[C@@H]21
InChIInChI=1S/C24H23N3O3/c1-13-7-5-8-14(2)20(13)27-21(28)18-17-11-6-12-26(17)24(19(18)22(27)29)15-9-3-4-10-16(15)25-23(24)30/h3-5,7-10,17-19H,6,11-12H2,1-2H3,(H,25,30)/p+1/t17-,18+,19-,24+/m0/s1
InChIKeyDANMZDFCDJOVND-UAKAABGRSA-O
MW402.47 g/mol
LogP1.32
Rot. Bonds1

About (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

(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 (PubChem CID 11909427) has the molecular formula C24H24N3O3+ and a molecular weight of 402.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11909427
Molecular FormulaC24H24N3O3+
Molecular Weight402.47 g/mol
Exact Mass402.18
IUPAC Name(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
SMILESCc1cccc(C)c1N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccccc31)[NH+]1CCC[C@@H]21
InChIInChI=1S/C24H23N3O3/c1-13-7-5-8-14(2)20(13)27-21(28)18-17-11-6-12-26(17)24(19(18)22(27)29)15-9-3-4-10-16(15)25-23(24)30/h3-5,7-10,17-19H,6,11-12H2,1-2H3,(H,25,30)/p+1/t17-,18+,19-,24+/m0/s1
InChIKeyDANMZDFCDJOVND-UAKAABGRSA-O
XLogP1.32
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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
(3S,3'aR,8'aS,8'bS)-2'-butylspiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione
CID 11910590
(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
(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
(3S,3'aS,8'aR,8'bR)-5-chloro-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 2001873
(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'aR,9'aR,9'bS)-spiro[1H-indole-3,4'-3a,5,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizin-5-ium]-1',2,3'-trione
CID 7335157
(3S,3'aR,8'aR,8'bS)-2'-(2,6-dimethylphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51663138
(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
(3S,3'aR,8'aS,8'bS)-2'-[(2S)-butan-2-yl]-5-fluorospiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione
CID 11910648
(3S,3'aR,8'aS,8'bS)-5-fluoro-2'-(2-methoxyethyl)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 11910307

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(C)c1N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccccc31)[NH+]1CCC[C@@H]21.
What is the InChIKey of (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?
The InChIKey is DANMZDFCDJOVND-UAKAABGRSA-O. The full InChI is InChI=1S/C24H23N3O3/c1-13-7-5-8-14(2)20(13)27-21(28)18-17-11-6-12-26(17)24(19(18)22(27)29)15-9-3-4-10-16(15)25-23(24)30/h3-5,7-10,17-19H,6,11-12H2,1-2H3,(H,25,30)/p+1/t17-,18+,19-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 402.47 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11909427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).