(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

C22H19ClN3O3+ — CID 2001873

IUPAC(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
SMILESO=C1[C@H]2[C@H]3CCC[NH+]3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C22H18ClN3O3/c23-12-8-9-15-14(11-12)22(21(29)24-15)18-17(16-7-4-10-25(16)22)19(27)26(20(18)28)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16-18H,4,7,10H2,(H,24,29)/p+1/t16-,17+,18-,22-/m1/s1
InChIKeyWMLIDXMCWWRYCP-WYADAEROSA-O
MW408.87 g/mol
LogP1.35
Rot. Bonds1

About (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

(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 (PubChem CID 2001873) has the molecular formula C22H19ClN3O3+ and a molecular weight of 408.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2001873
Molecular FormulaC22H19ClN3O3+
Molecular Weight408.87 g/mol
Exact Mass408.11
IUPAC Name(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
SMILESO=C1[C@H]2[C@H]3CCC[NH+]3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C22H18ClN3O3/c23-12-8-9-15-14(11-12)22(21(29)24-15)18-17(16-7-4-10-25(16)22)19(27)26(20(18)28)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16-18H,4,7,10H2,(H,24,29)/p+1/t16-,17+,18-,22-/m1/s1
InChIKeyWMLIDXMCWWRYCP-WYADAEROSA-O
XLogP1.35
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.87
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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)-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'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
(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
(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)-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
(3R,3'aS,8'aS,8'bS)-5-chloro-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 100822478
(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
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
(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'aR,8'bR)-5-chloro-2'-(4-chlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6586918
(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'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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@H]2[C@H]3CCC[NH+]3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C(=O)N1c1ccccc1.
What is the InChIKey of (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?
The InChIKey is WMLIDXMCWWRYCP-WYADAEROSA-O. The full InChI is InChI=1S/C22H18ClN3O3/c23-12-8-9-15-14(11-12)22(21(29)24-15)18-17(16-7-4-10-25(16)22)19(27)26(20(18)28)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16-18H,4,7,10H2,(H,24,29)/p+1/t16-,17+,18-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 408.87 g/mol, XLogP of 1.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2001873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).