(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

C22H18Cl2N3O3+ — CID 2018172

IUPAC(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
SMILESO=C1[C@H]2[C@@H](C(=O)N1c1cc(Cl)ccc1Cl)[C@@]1(C(=O)Nc3ccccc31)[NH+]1CCC[C@@H]21
InChIInChI=1S/C22H17Cl2N3O3/c23-11-7-8-13(24)16(10-11)27-19(28)17-15-6-3-9-26(15)22(18(17)20(27)29)12-4-1-2-5-14(12)25-21(22)30/h1-2,4-5,7-8,10,15,17-18H,3,6,9H2,(H,25,30)/p+1/t15-,17+,18-,22-/m0/s1
InChIKeyATPCUYQGOXKMIT-PBWVOLNLSA-O
MW443.31 g/mol
LogP2.01
Rot. Bonds1

About (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

(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 (PubChem CID 2018172) has the molecular formula C22H18Cl2N3O3+ and a molecular weight of 443.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2018172
Molecular FormulaC22H18Cl2N3O3+
Molecular Weight443.31 g/mol
Exact Mass442.07
IUPAC Name(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
SMILESO=C1[C@H]2[C@@H](C(=O)N1c1cc(Cl)ccc1Cl)[C@@]1(C(=O)Nc3ccccc31)[NH+]1CCC[C@@H]21
InChIInChI=1S/C22H17Cl2N3O3/c23-11-7-8-13(24)16(10-11)27-19(28)17-15-6-3-9-26(15)22(18(17)20(27)29)12-4-1-2-5-14(12)25-21(22)30/h1-2,4-5,7-8,10,15,17-18H,3,6,9H2,(H,25,30)/p+1/t15-,17+,18-,22-/m0/s1
InChIKeyATPCUYQGOXKMIT-PBWVOLNLSA-O
XLogP2.01
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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'-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'-(2,5-dichlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 92507258
(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,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
(3R,3'aR,8'aR,8'bR)-5-chloro-2'-(2,5-dichlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6357868
(3R,3'aR,8'aS,8'bS)-2'-(2,4-dichlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 2032291
(3R,3'aR,8'aS,8'bS)-2'-(5-chloro-2-methylphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 100905396

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@H]2[C@@H](C(=O)N1c1cc(Cl)ccc1Cl)[C@@]1(C(=O)Nc3ccccc31)[NH+]1CCC[C@@H]21.
What is the InChIKey of (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?
The InChIKey is ATPCUYQGOXKMIT-PBWVOLNLSA-O. The full InChI is InChI=1S/C22H17Cl2N3O3/c23-11-7-8-13(24)16(10-11)27-19(28)17-15-6-3-9-26(15)22(18(17)20(27)29)12-4-1-2-5-14(12)25-21(22)30/h1-2,4-5,7-8,10,15,17-18H,3,6,9H2,(H,25,30)/p+1/t15-,17+,18-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 443.31 g/mol, XLogP of 2.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2018172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).