methyl 2-formyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylate

C15H15NO3 — CID 84618010

IUPACmethyl 2-formyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylate
SMILESCOC(=O)c1ccn(Cc2ccc(C)cc2)c1C=O
InChIInChI=1S/C15H15NO3/c1-11-3-5-12(6-4-11)9-16-8-7-13(14(16)10-17)15(18)19-2/h3-8,10H,9H2,1-2H3
InChIKeyGUPKFKIZYDRPNF-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.44
Rot. Bonds4

About methyl 2-formyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylate

methyl 2-formyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylate (PubChem CID 84618010) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl 2-formyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-formyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylate
PubChem CID84618010
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Namemethyl 2-formyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylate
SMILESCOC(=O)c1ccn(Cc2ccc(C)cc2)c1C=O
InChIInChI=1S/C15H15NO3/c1-11-3-5-12(6-4-11)9-16-8-7-13(14(16)10-17)15(18)19-2/h3-8,10H,9H2,1-2H3
InChIKeyGUPKFKIZYDRPNF-UHFFFAOYSA-N
XLogP2.44
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(Z)-1-methoxy-1-oxobut-2-en-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate
CID 163606503
methyl 2-(2-ethoxyhexa-1,3,4-trien-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate
CID 89333309
methyl 1-benzyl-4-(4-methylphenyl)-2-oxopyridine-3-carboxylate
CID 57399106
methyl 2-fluoro-4-[(4-methyl-2-oxo-1-pyridinyl)methyl]benzoate
CID 103749426
N-[[2-methyl-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 114196044
methyl 3-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 125461575
1-[(4-methylphenyl)methyl]-2-pentan-3-ylpyrrole-3-carboxylic acid
CID 84755993
methyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate
CID 94830102
1-O-methyl 2-O-[4-[(4-methylphenyl)methyl]phenyl] benzene-1,2-dicarboxylate
CID 22898103
methyl 2-[[3-methylbutan-2-yl-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate
CID 42795112
methyl 2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980816
methyl 4-[(4-methylphenyl)methyl]-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-5-carboxylate
CID 142724439

Frequently Asked Questions

What is the IUPAC name of methyl 2-formyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylate?
The IUPAC name of methyl 2-formyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylate (CID 84618010) is methyl 2-formyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-formyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-formyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylate is COC(=O)c1ccn(Cc2ccc(C)cc2)c1C=O.
What is the InChIKey of methyl 2-formyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylate?
The InChIKey is GUPKFKIZYDRPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-11-3-5-12(6-4-11)9-16-8-7-13(14(16)10-17)15(18)19-2/h3-8,10H,9H2,1-2H3.
What are the key properties of methyl 2-formyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylate?
methyl 2-formyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylate has a molecular weight of 257.29 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylate is sourced from PubChem (CID 84618010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).