ethyl 1-(4-bromophenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]pyrrole-2-carboxylate

C21H18BrFN2O3 — CID 67052899

IUPACethyl 1-(4-bromophenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2ccc(F)cc2)ccn1-c1ccc(Br)cc1
InChIInChI=1S/C21H18BrFN2O3/c1-2-28-21(27)20-18(11-12-25(20)17-9-5-15(22)6-10-17)24-19(26)13-14-3-7-16(23)8-4-14/h3-12H,2,13H2,1H3,(H,24,26)
InChIKeyQBEWKWWZKZJSHK-UHFFFAOYSA-N
MW445.29 g/mol
LogP4.74
Rot. Bonds6

About ethyl 1-(4-bromophenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]pyrrole-2-carboxylate

ethyl 1-(4-bromophenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]pyrrole-2-carboxylate (PubChem CID 67052899) has the molecular formula C21H18BrFN2O3 and a molecular weight of 445.29 g/mol. Its IUPAC name is ethyl 1-(4-bromophenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromophenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]pyrrole-2-carboxylate
PubChem CID67052899
Molecular FormulaC21H18BrFN2O3
Molecular Weight445.29 g/mol
Exact Mass444.05
IUPAC Nameethyl 1-(4-bromophenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2ccc(F)cc2)ccn1-c1ccc(Br)cc1
InChIInChI=1S/C21H18BrFN2O3/c1-2-28-21(27)20-18(11-12-25(20)17-9-5-15(22)6-10-17)24-19(26)13-14-3-7-16(23)8-4-14/h3-12H,2,13H2,1H3,(H,24,26)
InChIKeyQBEWKWWZKZJSHK-UHFFFAOYSA-N
XLogP4.74
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.29
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-bromophenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-(4-bromophenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]pyrrole-2-carboxylate (CID 67052899) is ethyl 1-(4-bromophenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromophenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-(4-bromophenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]pyrrole-2-carboxylate is CCOC(=O)c1c(NC(=O)Cc2ccc(F)cc2)ccn1-c1ccc(Br)cc1.
What is the InChIKey of ethyl 1-(4-bromophenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]pyrrole-2-carboxylate?
The InChIKey is QBEWKWWZKZJSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN2O3/c1-2-28-21(27)20-18(11-12-25(20)17-9-5-15(22)6-10-17)24-19(26)13-14-3-7-16(23)8-4-14/h3-12H,2,13H2,1H3,(H,24,26).
What are the key properties of ethyl 1-(4-bromophenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]pyrrole-2-carboxylate?
ethyl 1-(4-bromophenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]pyrrole-2-carboxylate has a molecular weight of 445.29 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-bromophenyl)-3-[[2-(4-fluorophenyl)acetyl]amino]pyrrole-2-carboxylate is sourced from PubChem (CID 67052899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).