ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propylamino)ethyl]pyrrole-3-carboxylate

C19H23FN2O3 — CID 5061395

IUPACethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propylamino)ethyl]pyrrole-3-carboxylate
SMILESCCCNC(=O)Cn1c(-c2ccc(F)cc2)cc(C(=O)OCC)c1C
InChIInChI=1S/C19H23FN2O3/c1-4-10-21-18(23)12-22-13(3)16(19(24)25-5-2)11-17(22)14-6-8-15(20)9-7-14/h6-9,11H,4-5,10,12H2,1-3H3,(H,21,23)
InChIKeyKQPRIQSKWHANEN-UHFFFAOYSA-N
MW346.40 g/mol
LogP3.31
Rot. Bonds7

About ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propylamino)ethyl]pyrrole-3-carboxylate

ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propylamino)ethyl]pyrrole-3-carboxylate (PubChem CID 5061395) has the molecular formula C19H23FN2O3 and a molecular weight of 346.40 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propylamino)ethyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propylamino)ethyl]pyrrole-3-carboxylate
PubChem CID5061395
Molecular FormulaC19H23FN2O3
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Nameethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propylamino)ethyl]pyrrole-3-carboxylate
SMILESCCCNC(=O)Cn1c(-c2ccc(F)cc2)cc(C(=O)OCC)c1C
InChIInChI=1S/C19H23FN2O3/c1-4-10-21-18(23)12-22-13(3)16(19(24)25-5-2)11-17(22)14-6-8-15(20)9-7-14/h6-9,11H,4-5,10,12H2,1-3H3,(H,21,23)
InChIKeyKQPRIQSKWHANEN-UHFFFAOYSA-N
XLogP3.31
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propylamino)ethyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propylamino)ethyl]pyrrole-3-carboxylate (CID 5061395) is ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propylamino)ethyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propylamino)ethyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propylamino)ethyl]pyrrole-3-carboxylate is CCCNC(=O)Cn1c(-c2ccc(F)cc2)cc(C(=O)OCC)c1C.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propylamino)ethyl]pyrrole-3-carboxylate?
The InChIKey is KQPRIQSKWHANEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O3/c1-4-10-21-18(23)12-22-13(3)16(19(24)25-5-2)11-17(22)14-6-8-15(20)9-7-14/h6-9,11H,4-5,10,12H2,1-3H3,(H,21,23).
What are the key properties of ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propylamino)ethyl]pyrrole-3-carboxylate?
ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propylamino)ethyl]pyrrole-3-carboxylate has a molecular weight of 346.40 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propylamino)ethyl]pyrrole-3-carboxylate is sourced from PubChem (CID 5061395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).