ethyl 4-(4-fluorophenyl)-5-[2-[2-hydroxyethyl(propan-2-yl)amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate

About ethyl 4-(4-fluorophenyl)-5-[2-[2-hydroxyethyl(propan-2-yl)amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate

ethyl 4-(4-fluorophenyl)-5-[2-[2-hydroxyethyl(propan-2-yl)amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 7616422) has the molecular formula C21H25FN2O5 and a molecular weight of 404.44 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-5-[2-[2-hydroxyethyl(propan-2-yl)amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name	ethyl 4-(4-fluorophenyl)-5-[2-[2-hydroxyethyl(propan-2-yl)amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID	7616422
Molecular Formula	C21H25FN2O5
Molecular Weight	404.44 g/mol
Exact Mass	404.17
IUPAC Name	ethyl 4-(4-fluorophenyl)-5-[2-[2-hydroxyethyl(propan-2-yl)amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
SMILES	CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N(CCO)C(C)C)c1-c1ccc(F)cc1
InChI	InChI=1S/C21H25FN2O5/c1-5-29-21(28)16-13(4)23-18(17(16)14-6-8-15(22)9-7-14)19(26)20(27)24(10-11-25)12(2)3/h6-9,12,23,25H,5,10-11H2,1-4H3
InChIKey	HKOYJXOTDHTMIA-UHFFFAOYSA-N
XLogP	2.72
TPSA	99.70 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.44
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-5-[2-[2-hydroxyethyl(propan-2-yl)amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate?

The IUPAC name of ethyl 4-(4-fluorophenyl)-5-[2-[2-hydroxyethyl(propan-2-yl)amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate (CID 7616422) is ethyl 4-(4-fluorophenyl)-5-[2-[2-hydroxyethyl(propan-2-yl)amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 4-(4-fluorophenyl)-5-[2-[2-hydroxyethyl(propan-2-yl)amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for ethyl 4-(4-fluorophenyl)-5-[2-[2-hydroxyethyl(propan-2-yl)amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N(CCO)C(C)C)c1-c1ccc(F)cc1.

What is the InChIKey of ethyl 4-(4-fluorophenyl)-5-[2-[2-hydroxyethyl(propan-2-yl)amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate?

The InChIKey is HKOYJXOTDHTMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O5/c1-5-29-21(28)16-13(4)23-18(17(16)14-6-8-15(22)9-7-14)19(26)20(27)24(10-11-25)12(2)3/h6-9,12,23,25H,5,10-11H2,1-4H3.

What are the key properties of ethyl 4-(4-fluorophenyl)-5-[2-[2-hydroxyethyl(propan-2-yl)amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate?

ethyl 4-(4-fluorophenyl)-5-[2-[2-hydroxyethyl(propan-2-yl)amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 404.44 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4-fluorophenyl)-5-[2-[2-hydroxyethyl(propan-2-yl)amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7616422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).