[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate

C19H22BrNO5 — CID 27988584

IUPAC[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
SMILESCCn1c(C)cc(C(=O)COC(=O)c2cc(OC)c(Br)c(OC)c2)c1C
InChIInChI=1S/C19H22BrNO5/c1-6-21-11(2)7-14(12(21)3)15(22)10-26-19(23)13-8-16(24-4)18(20)17(9-13)25-5/h7-9H,6,10H2,1-5H3
InChIKeyAWUGVPSZWJHPTD-UHFFFAOYSA-N
MW424.29 g/mol
LogP3.94
Rot. Bonds7

About [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate (PubChem CID 27988584) has the molecular formula C19H22BrNO5 and a molecular weight of 424.29 g/mol. Its IUPAC name is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
PubChem CID27988584
Molecular FormulaC19H22BrNO5
Molecular Weight424.29 g/mol
Exact Mass423.07
IUPAC Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
SMILESCCn1c(C)cc(C(=O)COC(=O)c2cc(OC)c(Br)c(OC)c2)c1C
InChIInChI=1S/C19H22BrNO5/c1-6-21-11(2)7-14(12(21)3)15(22)10-26-19(23)13-8-16(24-4)18(20)17(9-13)25-5/h7-9H,6,10H2,1-5H3
InChIKeyAWUGVPSZWJHPTD-UHFFFAOYSA-N
XLogP3.94
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678848
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 8634298
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067158
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2649919
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2659419
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836937
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525714
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-acetyloxy-3-methoxybenzoate
CID 71913629
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501116
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 8011058
2-(5-bromo-2-fluorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 114674086
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558583

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
The IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate (CID 27988584) is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate.
What is the SMILES notation for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
The canonical SMILES for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate is CCn1c(C)cc(C(=O)COC(=O)c2cc(OC)c(Br)c(OC)c2)c1C.
What is the InChIKey of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
The InChIKey is AWUGVPSZWJHPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO5/c1-6-21-11(2)7-14(12(21)3)15(22)10-26-19(23)13-8-16(24-4)18(20)17(9-13)25-5/h7-9H,6,10H2,1-5H3.
What are the key properties of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate has a molecular weight of 424.29 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate is sourced from PubChem (CID 27988584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).