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

C26H25N3O5 — CID 4837108

IUPACmethyl 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
SMILESCCc1ccc2c(c1)C1(C(=O)N2)C2C(=O)N(c3ccccc3C(=O)OC)C(=O)C2C2CCCN21
InChIInChI=1S/C26H25N3O5/c1-3-14-10-11-17-16(13-14)26(25(33)27-17)21-20(19-9-6-12-28(19)26)22(30)29(23(21)31)18-8-5-4-7-15(18)24(32)34-2/h4-5,7-8,10-11,13,19-21H,3,6,9,12H2,1-2H3,(H,27,33)
InChIKeyGUZDMUFNZNVQGQ-UHFFFAOYSA-N
MW459.50 g/mol
LogP2.47
Rot. Bonds3

About 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

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 (PubChem CID 4837108) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID4837108
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Namemethyl 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
SMILESCCc1ccc2c(c1)C1(C(=O)N2)C2C(=O)N(c3ccccc3C(=O)OC)C(=O)C2C2CCCN21
InChIInChI=1S/C26H25N3O5/c1-3-14-10-11-17-16(13-14)26(25(33)27-17)21-20(19-9-6-12-28(19)26)22(30)29(23(21)31)18-8-5-4-7-15(18)24(32)34-2/h4-5,7-8,10-11,13,19-21H,3,6,9,12H2,1-2H3,(H,27,33)
InChIKeyGUZDMUFNZNVQGQ-UHFFFAOYSA-N
XLogP2.47
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(3S,3'aR,8'aR,8'bS)-5-ethyl-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51434290
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
(3S,3'aR,8'aR,8'bR)-2'-(3,5-dimethylphenyl)-5-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124769636
(3S,3'aR,8'aR,8'bR)-2'-(4-bromophenyl)-5-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124769541
(3R,3'aR,8'aR,8'bS)-5-ethyl-2'-(2-methoxy-4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51705289
(3S,3'aR,8'aS,8'bR)-2'-(3-bromophenyl)-5-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124769596
5-ethyl-2'-(2-methoxyethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4892772
(3S,3'aS,8'aS,8'bS)-5-bromo-2'-(2-methoxyphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124773347
(3S,3'aR,8'aR,8'bR)-2'-(2-bromophenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124859761
(3S,3'aR,8'aS,8'bS)-2'-(2-chlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 7088513
methyl 2-[(3R,3'aR,8'aS,8'bS)-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]-4,5-dimethylthiophene-3-carboxylate
CID 100905646
5-methyl-2'-[2-(trifluoromethyl)phenyl]spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 3982569

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc2c(c1)C1(C(=O)N2)C2C(=O)N(c3ccccc3C(=O)OC)C(=O)C2C2CCCN21.
What is the InChIKey of 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?
The InChIKey is GUZDMUFNZNVQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-3-14-10-11-17-16(13-14)26(25(33)27-17)21-20(19-9-6-12-28(19)26)22(30)29(23(21)31)18-8-5-4-7-15(18)24(32)34-2/h4-5,7-8,10-11,13,19-21H,3,6,9,12H2,1-2H3,(H,27,33).
What are the key properties of 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?
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 has a molecular weight of 459.50 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4837108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).