ethyl 4-(3-fluorophenyl)-1-methyl-3-(2-phenoxypropanoylamino)pyrrole-2-carboxylate

C23H23FN2O4 — CID 71959894

IUPACethyl 4-(3-fluorophenyl)-1-methyl-3-(2-phenoxypropanoylamino)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Oc2ccccc2)c(-c2cccc(F)c2)cn1C
InChIInChI=1S/C23H23FN2O4/c1-4-29-23(28)21-20(19(14-26(21)3)16-9-8-10-17(24)13-16)25-22(27)15(2)30-18-11-6-5-7-12-18/h5-15H,4H2,1-3H3,(H,25,27)
InChIKeyPJSJGECXRXECJM-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.41
Rot. Bonds7

About ethyl 4-(3-fluorophenyl)-1-methyl-3-(2-phenoxypropanoylamino)pyrrole-2-carboxylate

ethyl 4-(3-fluorophenyl)-1-methyl-3-(2-phenoxypropanoylamino)pyrrole-2-carboxylate (PubChem CID 71959894) has the molecular formula C23H23FN2O4 and a molecular weight of 410.45 g/mol. Its IUPAC name is ethyl 4-(3-fluorophenyl)-1-methyl-3-(2-phenoxypropanoylamino)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-fluorophenyl)-1-methyl-3-(2-phenoxypropanoylamino)pyrrole-2-carboxylate
PubChem CID71959894
Molecular FormulaC23H23FN2O4
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Nameethyl 4-(3-fluorophenyl)-1-methyl-3-(2-phenoxypropanoylamino)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Oc2ccccc2)c(-c2cccc(F)c2)cn1C
InChIInChI=1S/C23H23FN2O4/c1-4-29-23(28)21-20(19(14-26(21)3)16-9-8-10-17(24)13-16)25-22(27)15(2)30-18-11-6-5-7-12-18/h5-15H,4H2,1-3H3,(H,25,27)
InChIKeyPJSJGECXRXECJM-UHFFFAOYSA-N
XLogP4.41
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(3-fluorophenyl)-1-methyl-3-(2-phenoxypropanoylamino)pyrrole-2-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 4-(3-fluorophenyl)-1-methyl-3-(2-phenoxypropanoylamino)pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(3-fluorophenyl)-1-methyl-3-(2-phenoxypropanoylamino)pyrrole-2-carboxylate (CID 71959894) is ethyl 4-(3-fluorophenyl)-1-methyl-3-(2-phenoxypropanoylamino)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(3-fluorophenyl)-1-methyl-3-(2-phenoxypropanoylamino)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(3-fluorophenyl)-1-methyl-3-(2-phenoxypropanoylamino)pyrrole-2-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Oc2ccccc2)c(-c2cccc(F)c2)cn1C.
What is the InChIKey of ethyl 4-(3-fluorophenyl)-1-methyl-3-(2-phenoxypropanoylamino)pyrrole-2-carboxylate?
The InChIKey is PJSJGECXRXECJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4/c1-4-29-23(28)21-20(19(14-26(21)3)16-9-8-10-17(24)13-16)25-22(27)15(2)30-18-11-6-5-7-12-18/h5-15H,4H2,1-3H3,(H,25,27).
What are the key properties of ethyl 4-(3-fluorophenyl)-1-methyl-3-(2-phenoxypropanoylamino)pyrrole-2-carboxylate?
ethyl 4-(3-fluorophenyl)-1-methyl-3-(2-phenoxypropanoylamino)pyrrole-2-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-fluorophenyl)-1-methyl-3-(2-phenoxypropanoylamino)pyrrole-2-carboxylate is sourced from PubChem (CID 71959894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).