methyl 2-(7-chloro-5-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)benzoate

C25H22ClN3O5 — CID 4835139

IUPACmethyl 2-(7-chloro-5-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)C2C3CCCN3C3(C(=O)Nc4c(Cl)cc(C)cc43)C2C1=O
InChIInChI=1S/C25H22ClN3O5/c1-12-10-14-20(15(26)11-12)27-24(33)25(14)19-18(17-8-5-9-28(17)25)21(30)29(22(19)31)16-7-4-3-6-13(16)23(32)34-2/h3-4,6-7,10-11,17-19H,5,8-9H2,1-2H3,(H,27,33)
InChIKeyVAVWPDXNBGDOPI-UHFFFAOYSA-N
MW479.92 g/mol
LogP2.87
Rot. Bonds2

About methyl 2-(7-chloro-5-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)benzoate

methyl 2-(7-chloro-5-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)benzoate (PubChem CID 4835139) has the molecular formula C25H22ClN3O5 and a molecular weight of 479.92 g/mol. Its IUPAC name is methyl 2-(7-chloro-5-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(7-chloro-5-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)benzoate
PubChem CID4835139
Molecular FormulaC25H22ClN3O5
Molecular Weight479.92 g/mol
Exact Mass479.12
IUPAC Namemethyl 2-(7-chloro-5-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)C2C3CCCN3C3(C(=O)Nc4c(Cl)cc(C)cc43)C2C1=O
InChIInChI=1S/C25H22ClN3O5/c1-12-10-14-20(15(26)11-12)27-24(33)25(14)19-18(17-8-5-9-28(17)25)21(30)29(22(19)31)16-7-4-3-6-13(16)23(32)34-2/h3-4,6-7,10-11,17-19H,5,8-9H2,1-2H3,(H,27,33)
InChIKeyVAVWPDXNBGDOPI-UHFFFAOYSA-N
XLogP2.87
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.92
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-(7-chloro-5-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,3'aR,8'aR,8'bR)-7-chloro-2'-(3-chloro-2-methylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124769778
(3S,3'aS,8'aS,8'bS)-7-chloro-2'-(5-chloro-2-methoxyphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124797003
methyl 2-(5-ethyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)benzoate
CID 4837108
7-chloro-2'-(4-fluorophenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4892098
(3S,3'aR,8'aR,8'bR)-2'-(4-bromophenyl)-7-chloro-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124799128
methyl 3-(5,7-dichloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)benzoate
CID 130193875
(3S,3'aS,8'aR,8'bS)-2'-(4-chloro-2-methoxy-5-methylphenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 93116518
7-chloro-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4836534
7-chloro-5-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 4859539
(3S,3'aS,8'aS,8'bS)-2'-(4-chloro-2-methoxy-5-methylphenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124770620
(3R,3'aR,8'aS,8'bS)-7-chloro-2'-(2-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51555673
2'-(2-bromo-4-methylphenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 5221946

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-chloro-5-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)benzoate?
The IUPAC name of methyl 2-(7-chloro-5-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)benzoate (CID 4835139) is methyl 2-(7-chloro-5-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)benzoate.
What is the SMILES notation for methyl 2-(7-chloro-5-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)benzoate?
The canonical SMILES for methyl 2-(7-chloro-5-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)benzoate is COC(=O)c1ccccc1N1C(=O)C2C3CCCN3C3(C(=O)Nc4c(Cl)cc(C)cc43)C2C1=O.
What is the InChIKey of methyl 2-(7-chloro-5-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)benzoate?
The InChIKey is VAVWPDXNBGDOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O5/c1-12-10-14-20(15(26)11-12)27-24(33)25(14)19-18(17-8-5-9-28(17)25)21(30)29(22(19)31)16-7-4-3-6-13(16)23(32)34-2/h3-4,6-7,10-11,17-19H,5,8-9H2,1-2H3,(H,27,33).
What are the key properties of methyl 2-(7-chloro-5-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)benzoate?
methyl 2-(7-chloro-5-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)benzoate has a molecular weight of 479.92 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-chloro-5-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)benzoate is sourced from PubChem (CID 4835139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).