(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

C19H21FN3O4+ — CID 11910307

IUPAC(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
SMILESCOCCN1C(=O)[C@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccc(F)cc31)[NH+]1CCC[C@@H]21
InChIInChI=1S/C19H20FN3O4/c1-27-8-7-22-16(24)14-13-3-2-6-23(13)19(15(14)17(22)25)11-9-10(20)4-5-12(11)21-18(19)26/h4-5,9,13-15H,2-3,6-8H2,1H3,(H,21,26)/p+1/t13-,14+,15-,19+/m0/s1
InChIKeyWGFCRLFNEGONIT-QCUYGVNKSA-O
MW374.39 g/mol
LogP-0.72
Rot. Bonds3

About (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

(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 (PubChem CID 11910307) has the molecular formula C19H21FN3O4+ and a molecular weight of 374.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11910307
Molecular FormulaC19H21FN3O4+
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name(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
SMILESCOCCN1C(=O)[C@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccc(F)cc31)[NH+]1CCC[C@@H]21
InChIInChI=1S/C19H20FN3O4/c1-27-8-7-22-16(24)14-13-3-2-6-23(13)19(15(14)17(22)25)11-9-10(20)4-5-12(11)21-18(19)26/h4-5,9,13-15H,2-3,6-8H2,1H3,(H,21,26)/p+1/t13-,14+,15-,19+/m0/s1
InChIKeyWGFCRLFNEGONIT-QCUYGVNKSA-O
XLogP-0.72
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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)-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
(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
(1S,3R,3aR,6aS)-5'-fluoro-5-(2-methoxyethyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7646175
5'-fluoro-1-(1-hydroxyethyl)-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4896502
(1R,3R,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40986649
1-benzyl-5'-fluoro-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4900016
(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
2-[(1R,3R,3aR,6aS)-5'-fluoro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 11910033
3-[(1S,3R,3aS,6aS)-5'-fluoro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 7641596
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccc(F)cc31)[NH+]1CCC[C@@H]21.
What is the InChIKey of (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?
The InChIKey is WGFCRLFNEGONIT-QCUYGVNKSA-O. The full InChI is InChI=1S/C19H20FN3O4/c1-27-8-7-22-16(24)14-13-3-2-6-23(13)19(15(14)17(22)25)11-9-10(20)4-5-12(11)21-18(19)26/h4-5,9,13-15H,2-3,6-8H2,1H3,(H,21,26)/p+1/t13-,14+,15-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 374.39 g/mol, XLogP of -0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11910307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).