ethyl 5-formyl-2-methyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate

C15H16N2O3 — CID 139687280

IUPACethyl 5-formyl-2-methyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C=O)n(Cc2cccnc2)c1C
InChIInChI=1S/C15H16N2O3/c1-3-20-15(19)14-7-13(10-18)17(11(14)2)9-12-5-4-6-16-8-12/h4-8,10H,3,9H2,1-2H3
InChIKeyQCTGKZHELRBCPH-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.23
Rot. Bonds5

About ethyl 5-formyl-2-methyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate

ethyl 5-formyl-2-methyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate (PubChem CID 139687280) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is ethyl 5-formyl-2-methyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-formyl-2-methyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate
PubChem CID139687280
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Nameethyl 5-formyl-2-methyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C=O)n(Cc2cccnc2)c1C
InChIInChI=1S/C15H16N2O3/c1-3-20-15(19)14-7-13(10-18)17(11(14)2)9-12-5-4-6-16-8-12/h4-8,10H,3,9H2,1-2H3
InChIKeyQCTGKZHELRBCPH-UHFFFAOYSA-N
XLogP2.23
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-methyl-4-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxylate
CID 83233129
ethyl 1-benzyl-5-formyl-2-propan-2-ylpyrrole-3-carboxylate
CID 88945946
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
ethyl 5-[(E)-2-anthracen-9-ylethenyl]-1-benzyl-2-methylpyrrole-3-carboxylate
CID 71506551
pyridin-3-ylmethyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate
CID 87044291
ethyl 5-propan-2-yl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate
CID 103105296
2-methyl-1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid
CID 56670245
diethyl 2-(pyridin-3-ylmethoxymethyl)pyridine-3,5-dicarboxylate
CID 163841784
ethyl 2-fluoro-3-pyridin-3-ylpropanoate
CID 55265604
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
ethyl 2-pyridin-4-yl-4-(pyridin-3-ylmethoxy)benzoate
CID 139890718
ethyl 2-fluoro-4,5-dipyridin-3-ylbenzoate
CID 46317979

Frequently Asked Questions

What is the IUPAC name of ethyl 5-formyl-2-methyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-formyl-2-methyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate (CID 139687280) is ethyl 5-formyl-2-methyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-formyl-2-methyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-formyl-2-methyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate is CCOC(=O)c1cc(C=O)n(Cc2cccnc2)c1C.
What is the InChIKey of ethyl 5-formyl-2-methyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate?
The InChIKey is QCTGKZHELRBCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-3-20-15(19)14-7-13(10-18)17(11(14)2)9-12-5-4-6-16-8-12/h4-8,10H,3,9H2,1-2H3.
What are the key properties of ethyl 5-formyl-2-methyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate?
ethyl 5-formyl-2-methyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-formyl-2-methyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 139687280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).