1-ethyl-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid

C17H19FN2O3 — CID 53043103

IUPAC1-ethyl-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid
SMILESCCn1cc(C)c(C(=O)O)c1CC(=O)NCc1cccc(F)c1
InChIInChI=1S/C17H19FN2O3/c1-3-20-10-11(2)16(17(22)23)14(20)8-15(21)19-9-12-5-4-6-13(18)7-12/h4-7,10H,3,8-9H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyQSXVDKAXCKFBJF-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.51
Rot. Bonds6

About 1-ethyl-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid

1-ethyl-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid (PubChem CID 53043103) has the molecular formula C17H19FN2O3 and a molecular weight of 318.35 g/mol. Its IUPAC name is 1-ethyl-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid
PubChem CID53043103
Molecular FormulaC17H19FN2O3
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC Name1-ethyl-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid
SMILESCCn1cc(C)c(C(=O)O)c1CC(=O)NCc1cccc(F)c1
InChIInChI=1S/C17H19FN2O3/c1-3-20-10-11(2)16(17(22)23)14(20)8-15(21)19-9-12-5-4-6-13(18)7-12/h4-7,10H,3,8-9H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyQSXVDKAXCKFBJF-UHFFFAOYSA-N
XLogP2.51
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid
CID 53096040
2-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]acetamide
CID 47161047
4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 43529773
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid
CID 53095950
N-[(3-fluorophenyl)methyl]-2-hydroxy-3-methylbenzamide
CID 28889361
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 112991714
N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-2-(3-fluorophenyl)acetamide
CID 110785396
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(3-fluorophenyl)acetamide
CID 110780014
1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289938
4-amino-N-[(3-fluorophenyl)methyl]-1-propylpyrrole-2-carboxamide
CID 43643225
N-[(3-fluorophenyl)methyl]-2-[5-(4-methylphenyl)-2-pyridinyl]acetamide
CID 163790106
2-[(3-fluorophenyl)methylcarbamoylamino]acetic acid
CID 16780933

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid?
The IUPAC name of 1-ethyl-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid (CID 53043103) is 1-ethyl-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid is CCn1cc(C)c(C(=O)O)c1CC(=O)NCc1cccc(F)c1.
What is the InChIKey of 1-ethyl-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid?
The InChIKey is QSXVDKAXCKFBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3/c1-3-20-10-11(2)16(17(22)23)14(20)8-15(21)19-9-12-5-4-6-13(18)7-12/h4-7,10H,3,8-9H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 1-ethyl-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid?
1-ethyl-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid has a molecular weight of 318.35 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 53043103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).