(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

C17H18N3O3+ — CID 7335157

IUPAC(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
SMILESO=C1NC(=O)[C@@H]2[C@H]1[C@H]1CCCC[NH+]1[C@@]21C(=O)Nc2ccccc21
InChIInChI=1S/C17H17N3O3/c21-14-12-11-7-3-4-8-20(11)17(13(12)15(22)19-14)9-5-1-2-6-10(9)18-16(17)23/h1-2,5-6,11-13H,3-4,7-8H2,(H,18,23)(H,19,21,22)/p+1/t11-,12-,13+,17-/m1/s1
InChIKeyRIMRKBFTWVRAFJ-KOFHJDLBSA-O
MW312.35 g/mol
LogP-0.83
Rot. Bonds

About (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

(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 (PubChem CID 7335157) has the molecular formula C17H18N3O3+ and a molecular weight of 312.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7335157
Molecular FormulaC17H18N3O3+
Molecular Weight312.35 g/mol
Exact Mass312.13
IUPAC Name(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
SMILESO=C1NC(=O)[C@@H]2[C@H]1[C@H]1CCCC[NH+]1[C@@]21C(=O)Nc2ccccc21
InChIInChI=1S/C17H17N3O3/c21-14-12-11-7-3-4-8-20(11)17(13(12)15(22)19-14)9-5-1-2-6-10(9)18-16(17)23/h1-2,5-6,11-13H,3-4,7-8H2,(H,18,23)(H,19,21,22)/p+1/t11-,12-,13+,17-/m1/s1
InChIKeyRIMRKBFTWVRAFJ-KOFHJDLBSA-O
XLogP-0.83
TPSA79.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 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'-(2,6-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'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'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'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'-(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)-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
3-methyl-3-[(1R)-2-oxocyclohexyl]-1H-indol-2-one
CID 102208917
(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
(3R)-3-hydroxy-3-[(1R)-2-oxocycloheptyl]-1H-indol-2-one
CID 678131

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1NC(=O)[C@@H]2[C@H]1[C@H]1CCCC[NH+]1[C@@]21C(=O)Nc2ccccc21.
What is the InChIKey of (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?
The InChIKey is RIMRKBFTWVRAFJ-KOFHJDLBSA-O. The full InChI is InChI=1S/C17H17N3O3/c21-14-12-11-7-3-4-8-20(11)17(13(12)15(22)19-14)9-5-1-2-6-10(9)18-16(17)23/h1-2,5-6,11-13H,3-4,7-8H2,(H,18,23)(H,19,21,22)/p+1/t11-,12-,13+,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 312.35 g/mol, XLogP of -0.83, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7335157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).