dimethyl 5-[2,5-dimethyl-3-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate

C23H21N3O8 — CID 43030354

IUPACdimethyl 5-[2,5-dimethyl-3-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)Cn3cc([N+](=O)[O-])ccc3=O)c2C)c1
InChIInChI=1S/C23H21N3O8/c1-13-7-19(20(27)12-24-11-17(26(31)32)5-6-21(24)28)14(2)25(13)18-9-15(22(29)33-3)8-16(10-18)23(30)34-4/h5-11H,12H2,1-4H3
InChIKeySQEZDYZFEVUJFP-UHFFFAOYSA-N
MW467.43 g/mol
LogP2.62
Rot. Bonds7

About dimethyl 5-[2,5-dimethyl-3-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate

dimethyl 5-[2,5-dimethyl-3-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 43030354) has the molecular formula C23H21N3O8 and a molecular weight of 467.43 g/mol. Its IUPAC name is dimethyl 5-[2,5-dimethyl-3-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[2,5-dimethyl-3-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
PubChem CID43030354
Molecular FormulaC23H21N3O8
Molecular Weight467.43 g/mol
Exact Mass467.13
IUPAC Namedimethyl 5-[2,5-dimethyl-3-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)Cn3cc([N+](=O)[O-])ccc3=O)c2C)c1
InChIInChI=1S/C23H21N3O8/c1-13-7-19(20(27)12-24-11-17(26(31)32)5-6-21(24)28)14(2)25(13)18-9-15(22(29)33-3)8-16(10-18)23(30)34-4/h5-11H,12H2,1-4H3
InChIKeySQEZDYZFEVUJFP-UHFFFAOYSA-N
XLogP2.62
TPSA139.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitropyridin-2-one
CID 52644489
methyl 1-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate
CID 60523168
1-[2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 25379996
dimethyl 5-[2,5-dimethyl-3-(2-pyridin-2-ylsulfanylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 18291646
1-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 34349994
dimethyl 5-[3-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
CID 16531577
dimethyl 5-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 9249474
1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone
CID 90315999
dimethyl 5-[3-[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
CID 30549627
dimethyl 5-[2,5-dimethyl-3-(2-pyrimidin-2-ylsulfanylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 18079245
methyl 4-[3-(2-cyanoacetyl)-2,5-dimethylpyrrol-1-yl]benzoate
CID 2404763
3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
CID 4638113

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2,5-dimethyl-3-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[2,5-dimethyl-3-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate (CID 43030354) is dimethyl 5-[2,5-dimethyl-3-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[2,5-dimethyl-3-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[2,5-dimethyl-3-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)Cn3cc([N+](=O)[O-])ccc3=O)c2C)c1.
What is the InChIKey of dimethyl 5-[2,5-dimethyl-3-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate?
The InChIKey is SQEZDYZFEVUJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O8/c1-13-7-19(20(27)12-24-11-17(26(31)32)5-6-21(24)28)14(2)25(13)18-9-15(22(29)33-3)8-16(10-18)23(30)34-4/h5-11H,12H2,1-4H3.
What are the key properties of dimethyl 5-[2,5-dimethyl-3-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate?
dimethyl 5-[2,5-dimethyl-3-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 467.43 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[2,5-dimethyl-3-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 43030354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).