ethyl 1-[3-(3-fluoroanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate

C23H23FN2O3 — CID 4620058

IUPACethyl 1-[3-(3-fluoroanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)Nc2cccc(F)c2)c1C
InChIInChI=1S/C23H23FN2O3/c1-3-29-23(28)20-15-21(17-8-5-4-6-9-17)26(16(20)2)13-12-22(27)25-19-11-7-10-18(24)14-19/h4-11,14-15H,3,12-13H2,1-2H3,(H,25,27)
InChIKeyHXHQUBMHHSKWFC-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.81
Rot. Bonds7

About ethyl 1-[3-(3-fluoroanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate

ethyl 1-[3-(3-fluoroanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 4620058) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is ethyl 1-[3-(3-fluoroanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3-fluoroanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID4620058
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Nameethyl 1-[3-(3-fluoroanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)Nc2cccc(F)c2)c1C
InChIInChI=1S/C23H23FN2O3/c1-3-29-23(28)20-15-21(17-8-5-4-6-9-17)26(16(20)2)13-12-22(27)25-19-11-7-10-18(24)14-19/h4-11,14-15H,3,12-13H2,1-2H3,(H,25,27)
InChIKeyHXHQUBMHHSKWFC-UHFFFAOYSA-N
XLogP4.81
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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propyl 3-[(4-fluorophenyl)carbonyl]-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
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1-benzyl-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid
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Ethyl 2-methyl-4,5-diphenyl-1H-pyrrole-3-carboxylate
CID 253134
ethyl 1-(3-{[3-(ethoxycarbonyl)phenyl]amino}-3-oxopropyl)-5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 4994807
butyl 3-[(4-fluorophenyl)carbonyl]-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
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[2-(4-Fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672444
[2-(Cyclohexylamino)-2-oxoethyl] 1-methylindole-3-carboxylate
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[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3-fluoroanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[3-(3-fluoroanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate (CID 4620058) is ethyl 1-[3-(3-fluoroanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3-fluoroanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(3-fluoroanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)Nc2cccc(F)c2)c1C.
What is the InChIKey of ethyl 1-[3-(3-fluoroanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is HXHQUBMHHSKWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-3-29-23(28)20-15-21(17-8-5-4-6-9-17)26(16(20)2)13-12-22(27)25-19-11-7-10-18(24)14-19/h4-11,14-15H,3,12-13H2,1-2H3,(H,25,27).
What are the key properties of ethyl 1-[3-(3-fluoroanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-[3-(3-fluoroanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 394.45 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3-fluoroanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 4620058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).