1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(furan-2-ylmethylamino)ethanone

C19H19FN2O2 — CID 2313814

IUPAC1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(furan-2-ylmethylamino)ethanone
SMILESCc1cc(C(=O)CNCc2ccco2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C19H19FN2O2/c1-13-10-18(19(23)12-21-11-17-4-3-9-24-17)14(2)22(13)16-7-5-15(20)6-8-16/h3-10,21H,11-12H2,1-2H3
InChIKeyLLEXZMRWPGTEDK-UHFFFAOYSA-N
MW326.37 g/mol
LogP3.80
Rot. Bonds6

About 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(furan-2-ylmethylamino)ethanone

1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(furan-2-ylmethylamino)ethanone (PubChem CID 2313814) has the molecular formula C19H19FN2O2 and a molecular weight of 326.37 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(furan-2-ylmethylamino)ethanone.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(furan-2-ylmethylamino)ethanone
PubChem CID2313814
Molecular FormulaC19H19FN2O2
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(furan-2-ylmethylamino)ethanone
SMILESCc1cc(C(=O)CNCc2ccco2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C19H19FN2O2/c1-13-10-18(19(23)12-21-11-17-4-3-9-24-17)14(2)22(13)16-7-5-15(20)6-8-16/h3-10,21H,11-12H2,1-2H3
InChIKeyLLEXZMRWPGTEDK-UHFFFAOYSA-N
XLogP3.80
TPSA47.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(furan-2-ylmethylamino)ethanone?
The IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(furan-2-ylmethylamino)ethanone (CID 2313814) is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(furan-2-ylmethylamino)ethanone.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(furan-2-ylmethylamino)ethanone?
The canonical SMILES for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(furan-2-ylmethylamino)ethanone is Cc1cc(C(=O)CNCc2ccco2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(furan-2-ylmethylamino)ethanone?
The InChIKey is LLEXZMRWPGTEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2/c1-13-10-18(19(23)12-21-11-17-4-3-9-24-17)14(2)22(13)16-7-5-15(20)6-8-16/h3-10,21H,11-12H2,1-2H3.
What are the key properties of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(furan-2-ylmethylamino)ethanone?
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(furan-2-ylmethylamino)ethanone has a molecular weight of 326.37 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(furan-2-ylmethylamino)ethanone is sourced from PubChem (CID 2313814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).