ethyl 5-(benzylamino)-2-(2-fluorophenyl)-1H-pyrrole-3-carboxylate

C20H19FN2O2 — CID 101391696

IUPACethyl 5-(benzylamino)-2-(2-fluorophenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(NCc2ccccc2)[nH]c1-c1ccccc1F
InChIInChI=1S/C20H19FN2O2/c1-2-25-20(24)16-12-18(22-13-14-8-4-3-5-9-14)23-19(16)15-10-6-7-11-17(15)21/h3-12,22-23H,2,13H2,1H3
InChIKeyLGWDTPMJOCOACP-UHFFFAOYSA-N
MW338.38 g/mol
LogP4.61
Rot. Bonds6

About ethyl 5-(benzylamino)-2-(2-fluorophenyl)-1H-pyrrole-3-carboxylate

ethyl 5-(benzylamino)-2-(2-fluorophenyl)-1H-pyrrole-3-carboxylate (PubChem CID 101391696) has the molecular formula C20H19FN2O2 and a molecular weight of 338.38 g/mol. Its IUPAC name is ethyl 5-(benzylamino)-2-(2-fluorophenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(benzylamino)-2-(2-fluorophenyl)-1H-pyrrole-3-carboxylate
PubChem CID101391696
Molecular FormulaC20H19FN2O2
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC Nameethyl 5-(benzylamino)-2-(2-fluorophenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(NCc2ccccc2)[nH]c1-c1ccccc1F
InChIInChI=1S/C20H19FN2O2/c1-2-25-20(24)16-12-18(22-13-14-8-4-3-5-9-14)23-19(16)15-10-6-7-11-17(15)21/h3-12,22-23H,2,13H2,1H3
InChIKeyLGWDTPMJOCOACP-UHFFFAOYSA-N
XLogP4.61
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl 5-(benzylamino)-2-(2-fluorophenyl)-1H-pyrrole-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

Related Compounds

ethyl 3-(2-fluorophenyl)-6-oxo-1H-pyridazine-5-carboxylate
CID 121205182
ethyl 6-(2-fluorophenyl)-2-methyl-4-phenylpyridine-3-carboxylate
CID 132563026
ethyl 3-(benzylamino)-2-methylbenzoate
CID 5127212
diethyl 3,6-bis(benzylamino)pyrazine-2,5-dicarboxylate
CID 15404215
ethyl 5-(2-fluorophenyl)-3-phenyl-1H-pyrrole-2-carboxylate
CID 141297667
ethyl 2-(4-fluorophenyl)benzoate
CID 43840259
ethyl 4-(benzylamino)-7-chloro-8-methylquinolin-1-ium-3-carboxylate
CID 6973001
ethyl 2,3-difluorobenzoate
CID 2761174
ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate
CID 732002
ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
4-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]-2-fluorobenzoic acid
CID 169400274
ethyl 4-(benzylamino)-6-methylquinolin-1-ium-3-carboxylate
CID 6929397

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzylamino)-2-(2-fluorophenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(benzylamino)-2-(2-fluorophenyl)-1H-pyrrole-3-carboxylate (CID 101391696) is ethyl 5-(benzylamino)-2-(2-fluorophenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(benzylamino)-2-(2-fluorophenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(benzylamino)-2-(2-fluorophenyl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(NCc2ccccc2)[nH]c1-c1ccccc1F.
What is the InChIKey of ethyl 5-(benzylamino)-2-(2-fluorophenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is LGWDTPMJOCOACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2/c1-2-25-20(24)16-12-18(22-13-14-8-4-3-5-9-14)23-19(16)15-10-6-7-11-17(15)21/h3-12,22-23H,2,13H2,1H3.
What are the key properties of ethyl 5-(benzylamino)-2-(2-fluorophenyl)-1H-pyrrole-3-carboxylate?
ethyl 5-(benzylamino)-2-(2-fluorophenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 338.38 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzylamino)-2-(2-fluorophenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 101391696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).