[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-bromophenyl)acetate

C17H18BrNO3 — CID 4783818

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-bromophenyl)acetate
SMILESCc1cc(C(=O)COC(=O)Cc2ccc(Br)cc2)c(C)n1C
InChIInChI=1S/C17H18BrNO3/c1-11-8-15(12(2)19(11)3)16(20)10-22-17(21)9-13-4-6-14(18)7-5-13/h4-8H,9-10H2,1-3H3
InChIKeyBYWGLHJTRTYXDL-UHFFFAOYSA-N
MW364.24 g/mol
LogP3.37
Rot. Bonds5

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-bromophenyl)acetate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-bromophenyl)acetate (PubChem CID 4783818) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-bromophenyl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-bromophenyl)acetate
PubChem CID4783818
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-bromophenyl)acetate
SMILESCc1cc(C(=O)COC(=O)Cc2ccc(Br)cc2)c(C)n1C
InChIInChI=1S/C17H18BrNO3/c1-11-8-15(12(2)19(11)3)16(20)10-22-17(21)9-13-4-6-14(18)7-5-13/h4-8H,9-10H2,1-3H3
InChIKeyBYWGLHJTRTYXDL-UHFFFAOYSA-N
XLogP3.37
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-chlorophenyl)acetate
CID 8934006
[2-[1-(4-Bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] propanoate
CID 2096395
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate
CID 2401486
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate
CID 5057111
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2546795
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-fluorobenzoate
CID 7478278
[2-[1-(4-Bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxyacetate
CID 2105323
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 4782647
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 5834988
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6046631
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3,5-dimethylbenzoate
CID 8109727
[2-[2,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] benzoate
CID 4828917

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-bromophenyl)acetate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-bromophenyl)acetate (CID 4783818) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-bromophenyl)acetate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-bromophenyl)acetate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-bromophenyl)acetate is Cc1cc(C(=O)COC(=O)Cc2ccc(Br)cc2)c(C)n1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-bromophenyl)acetate?
The InChIKey is BYWGLHJTRTYXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3/c1-11-8-15(12(2)19(11)3)16(20)10-22-17(21)9-13-4-6-14(18)7-5-13/h4-8H,9-10H2,1-3H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-bromophenyl)acetate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-bromophenyl)acetate has a molecular weight of 364.24 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-bromophenyl)acetate is sourced from PubChem (CID 4783818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).