ethyl 4-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzoate

C23H24N2O3 — CID 110654818

IUPACethyl 4-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NCC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1
InChIInChI=1S/C23H24N2O3/c1-4-28-23(27)18-10-12-19(13-11-18)24-15-22(26)21-14-16(2)25(17(21)3)20-8-6-5-7-9-20/h5-14,24H,4,15H2,1-3H3
InChIKeyVWCSBYIKABVJTG-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.57
Rot. Bonds7

About ethyl 4-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzoate

ethyl 4-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzoate (PubChem CID 110654818) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is ethyl 4-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
PubChem CID110654818
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Nameethyl 4-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NCC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1
InChIInChI=1S/C23H24N2O3/c1-4-28-23(27)18-10-12-19(13-11-18)24-15-22(26)21-14-16(2)25(17(21)3)20-8-6-5-7-9-20/h5-14,24H,4,15H2,1-3H3
InChIKeyVWCSBYIKABVJTG-UHFFFAOYSA-N
XLogP4.57
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654783
ethyl 4-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]amino]benzoate
CID 110653957
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-propan-2-yloxyanilino)ethanone
CID 110654795
ethyl 4-[[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654680
2-(3-acetylanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654799
N-[3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]acetamide
CID 110654801
3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile
CID 110654825
N-[4-[[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]amino]phenyl]acetamide
CID 110655035
2-(2,6-difluoroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654828
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7261663
ethyl 4-[2,5-dimethyl-3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]benzoate
CID 3427193
methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 14611450

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzoate (CID 110654818) is ethyl 4-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzoate is CCOC(=O)c1ccc(NCC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1.
What is the InChIKey of ethyl 4-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzoate?
The InChIKey is VWCSBYIKABVJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-4-28-23(27)18-10-12-19(13-11-18)24-15-22(26)21-14-16(2)25(17(21)3)20-8-6-5-7-9-20/h5-14,24H,4,15H2,1-3H3.
What are the key properties of ethyl 4-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzoate?
ethyl 4-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzoate has a molecular weight of 376.46 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 110654818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).