ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate

C16H17NO3 — CID 86237031

IUPACethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C16H17NO3/c1-4-20-16(19)14-13(11(3)18)10(2)17-15(14)12-8-6-5-7-9-12/h5-9,17H,4H2,1-3H3
InChIKeyPWJHCSGQCVCWJU-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.37
Rot. Bonds4

About ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate

ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate (PubChem CID 86237031) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate
PubChem CID86237031
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Nameethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C16H17NO3/c1-4-20-16(19)14-13(11(3)18)10(2)17-15(14)12-8-6-5-7-9-12/h5-9,17H,4H2,1-3H3
InChIKeyPWJHCSGQCVCWJU-UHFFFAOYSA-N
XLogP3.37
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-acetyloxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 14569474
ethyl 4-(hydroxymethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 15398787
ethyl 5-acetyl-4-(1-ethoxy-2-oxoethyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 88501482
ethyl 6-methyl-2-oxo-4-phenyl-1H-pyrimidine-5-carboxylate
CID 2763693
ethyl 4-methyl-2-phenyl-1H-indole-3-carboxylate
CID 138982192
ethyl 5-methyl-2-(3-methylphenyl)-4-phenyl-1H-pyrrole-3-carboxylate
CID 102491425
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
1-[2-methyl-4-(methylamino)-5-phenyl-1H-pyrrol-3-yl]ethanone
CID 3028306
ethyl 5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate;5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid
CID 161241364
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7191600
1-(2-methyl-4-nitro-5-phenyl-1H-pyrrol-3-yl)ethanone
CID 14616639
ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate
CID 146163429

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate (CID 86237031) is ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)[nH]c(C)c1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate?
The InChIKey is PWJHCSGQCVCWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-4-20-16(19)14-13(11(3)18)10(2)17-15(14)12-8-6-5-7-9-12/h5-9,17H,4H2,1-3H3.
What are the key properties of ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate?
ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 86237031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).