6-chloro-2'-(3,4-dimethylphenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

C25H24ClN3O3 — CID 4304392

IUPAC6-chloro-2'-(3,4-dimethylphenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCc1ccc(N2C(=O)C3C4CCCN4C4(C(=O)Nc5c4ccc(Cl)c5C)C3C2=O)cc1C
InChIInChI=1S/C25H24ClN3O3/c1-12-6-7-15(11-13(12)2)29-22(30)19-18-5-4-10-28(18)25(20(19)23(29)31)16-8-9-17(26)14(3)21(16)27-24(25)32/h6-9,11,18-20H,4-5,10H2,1-3H3,(H,27,32)
InChIKeyFONMBQOIDBZWCY-UHFFFAOYSA-N
MW449.94 g/mol
LogP3.70
Rot. Bonds1

About 6-chloro-2'-(3,4-dimethylphenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

6-chloro-2'-(3,4-dimethylphenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 4304392) has the molecular formula C25H24ClN3O3 and a molecular weight of 449.94 g/mol. Its IUPAC name is 6-chloro-2'-(3,4-dimethylphenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione.

Molecular Properties

Compound Name6-chloro-2'-(3,4-dimethylphenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
PubChem CID4304392
Molecular FormulaC25H24ClN3O3
Molecular Weight449.94 g/mol
Exact Mass449.15
IUPAC Name6-chloro-2'-(3,4-dimethylphenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCc1ccc(N2C(=O)C3C4CCCN4C4(C(=O)Nc5c4ccc(Cl)c5C)C3C2=O)cc1C
InChIInChI=1S/C25H24ClN3O3/c1-12-6-7-15(11-13(12)2)29-22(30)19-18-5-4-10-28(18)25(20(19)23(29)31)16-8-9-17(26)14(3)21(16)27-24(25)32/h6-9,11,18-20H,4-5,10H2,1-3H3,(H,27,32)
InChIKeyFONMBQOIDBZWCY-UHFFFAOYSA-N
XLogP3.70
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-chloro-2'-(3,4-dimethylphenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione with MolForge

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Related Compounds

(3R,3'aR,8'aS,8'bS)-2'-(3,4-dimethylphenyl)-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 100882994
(3R,3'aR,8'aR,8'bS)-6-chloro-2'-(3,5-dichlorophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 98195376
(3R,3'aR,8'aS,8'bR)-6-chloro-2'-(3-chlorophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124859800
(3S,3'aR,8'aR,8'bS)-6-chloro-7-methyl-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 41034911
(3S,3'aR,8'aR,8'bS)-6-chloro-2'-(5-chloro-2-methylphenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 92967875
(3R,3'aR,8'aR,8'bS)-2'-(1,3-benzodioxol-5-yl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51705077
2'-(1,3-benzodioxol-5-yl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 5013136
(3S,3'aS,8'aR,8'bS)-2'-(1,3-benzodioxol-5-yl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 93116902
2'-(4-acetylphenyl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 3980017
(3R,3'aR,8'aR,8'bS)-6-chloro-2'-(2,5-dichlorophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 98195648
(3S,3'aS,8'aR,8'bS)-6-chloro-7-methyl-2'-(4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 41032510
2'-(4-bromophenyl)-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4898556

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2'-(3,4-dimethylphenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The IUPAC name of 6-chloro-2'-(3,4-dimethylphenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 4304392) is 6-chloro-2'-(3,4-dimethylphenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione.
What is the SMILES notation for 6-chloro-2'-(3,4-dimethylphenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The canonical SMILES for 6-chloro-2'-(3,4-dimethylphenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is Cc1ccc(N2C(=O)C3C4CCCN4C4(C(=O)Nc5c4ccc(Cl)c5C)C3C2=O)cc1C.
What is the InChIKey of 6-chloro-2'-(3,4-dimethylphenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The InChIKey is FONMBQOIDBZWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3/c1-12-6-7-15(11-13(12)2)29-22(30)19-18-5-4-10-28(18)25(20(19)23(29)31)16-8-9-17(26)14(3)21(16)27-24(25)32/h6-9,11,18-20H,4-5,10H2,1-3H3,(H,27,32).
What are the key properties of 6-chloro-2'-(3,4-dimethylphenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
6-chloro-2'-(3,4-dimethylphenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione has a molecular weight of 449.94 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2'-(3,4-dimethylphenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is sourced from PubChem (CID 4304392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).