[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

C15H14BrFN2O3 — CID 18203648

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1cc(Br)c[nH]1)NCCc1ccc(F)cc1
InChIInChI=1S/C15H14BrFN2O3/c16-11-7-13(19-8-11)15(21)22-9-14(20)18-6-5-10-1-3-12(17)4-2-10/h1-4,7-8,19H,5-6,9H2,(H,18,20)
InChIKeyMWHOGJLLPYDRBM-UHFFFAOYSA-N
MW369.19 g/mol
LogP2.43
Rot. Bonds6

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 18203648) has the molecular formula C15H14BrFN2O3 and a molecular weight of 369.19 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID18203648
Molecular FormulaC15H14BrFN2O3
Molecular Weight369.19 g/mol
Exact Mass368.02
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1cc(Br)c[nH]1)NCCc1ccc(F)cc1
InChIInChI=1S/C15H14BrFN2O3/c16-11-7-13(19-8-11)15(21)22-9-14(20)18-6-5-10-1-3-12(17)4-2-10/h1-4,7-8,19H,5-6,9H2,(H,18,20)
InChIKeyMWHOGJLLPYDRBM-UHFFFAOYSA-N
XLogP2.43
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.19
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2464612
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839
Pyridinium, 1-[2-[[(4-bromo-1H-pyrrol-2-yl)carbonyl]oxy]ethyl]-3-carboxy-, inner salt
CID 10472336
Ethyl 4-bromopyrrole-2-carboxylate
CID 5324607
Pyridine-2-carboxylic acid benzylcarbamoyl-methyl ester
CID 2351947
[2-Oxo-2-(3-phenylpropylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 2440943
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,6-difluorobenzoate
CID 2464660
[2-Oxo-2-(2-phenylethylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 2629246
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4041504
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-difluorobenzoate
CID 5223690
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 5946621
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-bromopyridine-3-carboxylate
CID 8113656

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (CID 18203648) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is O=C(COC(=O)c1cc(Br)c[nH]1)NCCc1ccc(F)cc1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is MWHOGJLLPYDRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O3/c16-11-7-13(19-8-11)15(21)22-9-14(20)18-6-5-10-1-3-12(17)4-2-10/h1-4,7-8,19H,5-6,9H2,(H,18,20).
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 369.19 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18203648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).