ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate

C15H16FNO2 — CID 46835601

IUPACethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1ccn(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C15H16FNO2/c1-3-19-15(18)14-8-9-17(11(14)2)10-12-4-6-13(16)7-5-12/h4-9H,3,10H2,1-2H3
InChIKeyKDNHIQBUNSZPHY-UHFFFAOYSA-N
MW261.30 g/mol
LogP3.16
Rot. Bonds4

About ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate

ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate (PubChem CID 46835601) has the molecular formula C15H16FNO2 and a molecular weight of 261.30 g/mol. Its IUPAC name is ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate
PubChem CID46835601
Molecular FormulaC15H16FNO2
Molecular Weight261.30 g/mol
Exact Mass261.12
IUPAC Nameethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1ccn(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C15H16FNO2/c1-3-19-15(18)14-8-9-17(11(14)2)10-12-4-6-13(16)7-5-12/h4-9H,3,10H2,1-2H3
InChIKeyKDNHIQBUNSZPHY-UHFFFAOYSA-N
XLogP3.16
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate (CID 46835601) is ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate is CCOC(=O)c1ccn(Cc2ccc(F)cc2)c1C.
What is the InChIKey of ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate?
The InChIKey is KDNHIQBUNSZPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2/c1-3-19-15(18)14-8-9-17(11(14)2)10-12-4-6-13(16)7-5-12/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate?
ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate has a molecular weight of 261.30 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 46835601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).