ethyl 2,5-dimethyl-4-[2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate

C22H23N3O6 — CID 3289230

IUPACethyl 2,5-dimethyl-4-[2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CCc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C22H23N3O6/c1-4-30-22(29)20-13(3)23-12(2)19(20)17(26)11-31-18(27)10-9-16-21(28)25-15-8-6-5-7-14(15)24-16/h5-8,23H,4,9-11H2,1-3H3,(H,25,28)
InChIKeyXSDMESQAPDLIPP-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.40
Rot. Bonds8

About ethyl 2,5-dimethyl-4-[2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-[2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 3289230) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
PubChem CID3289230
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Nameethyl 2,5-dimethyl-4-[2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CCc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C22H23N3O6/c1-4-30-22(29)20-13(3)23-12(2)19(20)17(26)11-31-18(27)10-9-16-21(28)25-15-8-6-5-7-14(15)24-16/h5-8,23H,4,9-11H2,1-3H3,(H,25,28)
InChIKeyXSDMESQAPDLIPP-UHFFFAOYSA-N
XLogP2.40
TPSA131.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2,5-dimethyl-4-[2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-[3-(2-ethoxyphenyl)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7524346
(4-acetylphenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
CID 1300937
1,3-benzothiazol-2-ylmethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
CID 2408084
(4-chlorophenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
CID 3158558
(2-chlorophenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
CID 956284
benzene-1,2-diamine;diethyl 2-oxopentanedioate;ethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate;N-hydroxy-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 159329094
ethyl 4-(2-benzoyloxyacetyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7514865
N-(4-ethoxyphenyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164677
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2089509
ethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2413548
N-(2,6-dimethylphenyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164666
N-(2-ethylphenyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164668

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate (CID 3289230) is ethyl 2,5-dimethyl-4-[2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CCc1nc2ccccc2[nH]c1=O.
What is the InChIKey of ethyl 2,5-dimethyl-4-[2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is XSDMESQAPDLIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-4-30-22(29)20-13(3)23-12(2)19(20)17(26)11-31-18(27)10-9-16-21(28)25-15-8-6-5-7-14(15)24-16/h5-8,23H,4,9-11H2,1-3H3,(H,25,28).
What are the key properties of ethyl 2,5-dimethyl-4-[2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 3289230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).