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

C24H19Cl2N3O5 — CID 130193875

IUPACmethyl 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
SMILESCOC(=O)c1cccc(N2C(=O)C3C4CCCN4C4(C(=O)Nc5c(Cl)cc(Cl)cc54)C3C2=O)c1
InChIInChI=1S/C24H19Cl2N3O5/c1-34-22(32)11-4-2-5-13(8-11)29-20(30)17-16-6-3-7-28(16)24(18(17)21(29)31)14-9-12(25)10-15(26)19(14)27-23(24)33/h2,4-5,8-10,16-18H,3,6-7H2,1H3,(H,27,33)
InChIKeyDPXFZNSYGCMIJL-UHFFFAOYSA-N
MW500.34 g/mol
LogP3.21
Rot. Bonds2

About 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

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 (PubChem CID 130193875) has the molecular formula C24H19Cl2N3O5 and a molecular weight of 500.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID130193875
Molecular FormulaC24H19Cl2N3O5
Molecular Weight500.34 g/mol
Exact Mass499.07
IUPAC Namemethyl 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
SMILESCOC(=O)c1cccc(N2C(=O)C3C4CCCN4C4(C(=O)Nc5c(Cl)cc(Cl)cc54)C3C2=O)c1
InChIInChI=1S/C24H19Cl2N3O5/c1-34-22(32)11-4-2-5-13(8-11)29-20(30)17-16-6-3-7-28(16)24(18(17)21(29)31)14-9-12(25)10-15(26)19(14)27-23(24)33/h2,4-5,8-10,16-18H,3,6-7H2,1H3,(H,27,33)
InChIKeyDPXFZNSYGCMIJL-UHFFFAOYSA-N
XLogP3.21
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cccc(N2C(=O)C3C4CCCN4C4(C(=O)Nc5c(Cl)cc(Cl)cc54)C3C2=O)c1.
What is the InChIKey of 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?
The InChIKey is DPXFZNSYGCMIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O5/c1-34-22(32)11-4-2-5-13(8-11)29-20(30)17-16-6-3-7-28(16)24(18(17)21(29)31)14-9-12(25)10-15(26)19(14)27-23(24)33/h2,4-5,8-10,16-18H,3,6-7H2,1H3,(H,27,33).
What are the key properties of 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?
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 has a molecular weight of 500.34 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130193875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).