methyl 3-acetyl-5-pyrrol-1-ylbenzoate

C14H13NO3 — CID 18945329

IUPACmethyl 3-acetyl-5-pyrrol-1-ylbenzoate
SMILESCOC(=O)c1cc(C(C)=O)cc(-n2cccc2)c1
InChIInChI=1S/C14H13NO3/c1-10(16)11-7-12(14(17)18-2)9-13(8-11)15-5-3-4-6-15/h3-9H,1-2H3
InChIKeyZMSCYCJTPBWUIR-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.47
Rot. Bonds3

About methyl 3-acetyl-5-pyrrol-1-ylbenzoate

methyl 3-acetyl-5-pyrrol-1-ylbenzoate (PubChem CID 18945329) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is methyl 3-acetyl-5-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-acetyl-5-pyrrol-1-ylbenzoate
PubChem CID18945329
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Namemethyl 3-acetyl-5-pyrrol-1-ylbenzoate
SMILESCOC(=O)c1cc(C(C)=O)cc(-n2cccc2)c1
InChIInChI=1S/C14H13NO3/c1-10(16)11-7-12(14(17)18-2)9-13(8-11)15-5-3-4-6-15/h3-9H,1-2H3
InChIKeyZMSCYCJTPBWUIR-UHFFFAOYSA-N
XLogP2.47
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-acetyl-5-pyrrol-1-ylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 5-pyrrol-1-ylbenzene-1,3-dicarboxylate
CID 18945171
methyl 3-acetyl-5-chlorobenzoate
CID 69166843
methyl 3-acetylbenzoate
CID 15094405
methyl 3-chloro-5-(2-oxo-1-pyridinyl)benzoate
CID 142687626
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
[4-(4-methoxycarbonylphenyl)phenyl] 3,5-diacetylbenzoate
CID 54412495
methyl 3-hydroxy-4-[(4-pyrrol-1-ylbenzoyl)amino]benzoate
CID 108744794
CID 159558349
CID 159558349
CID 70265363
CID 70265363
[3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium
CID 171721708
methyl 4-[(4-pyrrol-1-ylphenyl)methylcarbamoyl]benzoate
CID 4919619
dimethyl 5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-dicarboxylate
CID 91068057

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-5-pyrrol-1-ylbenzoate?
The IUPAC name of methyl 3-acetyl-5-pyrrol-1-ylbenzoate (CID 18945329) is methyl 3-acetyl-5-pyrrol-1-ylbenzoate.
What is the SMILES notation for methyl 3-acetyl-5-pyrrol-1-ylbenzoate?
The canonical SMILES for methyl 3-acetyl-5-pyrrol-1-ylbenzoate is COC(=O)c1cc(C(C)=O)cc(-n2cccc2)c1.
What is the InChIKey of methyl 3-acetyl-5-pyrrol-1-ylbenzoate?
The InChIKey is ZMSCYCJTPBWUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-10(16)11-7-12(14(17)18-2)9-13(8-11)15-5-3-4-6-15/h3-9H,1-2H3.
What are the key properties of methyl 3-acetyl-5-pyrrol-1-ylbenzoate?
methyl 3-acetyl-5-pyrrol-1-ylbenzoate has a molecular weight of 243.26 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-5-pyrrol-1-ylbenzoate is sourced from PubChem (CID 18945329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).