[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate

C17H17BrN2O3 — CID 4804299

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2cncc(Br)c2)c1C
InChIInChI=1S/C17H17BrN2O3/c1-4-5-20-11(2)6-15(12(20)3)16(21)10-23-17(22)13-7-14(18)9-19-8-13/h4,6-9H,1,5,10H2,2-3H3
InChIKeyFKHICVDDTYGFAL-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.49
Rot. Bonds6

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 4804299) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID4804299
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2cncc(Br)c2)c1C
InChIInChI=1S/C17H17BrN2O3/c1-4-5-20-11(2)6-15(12(20)3)16(21)10-23-17(22)13-7-14(18)9-19-8-13/h4,6-9H,1,5,10H2,2-3H3
InChIKeyFKHICVDDTYGFAL-UHFFFAOYSA-N
XLogP3.49
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2097881
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-chloropyridine-3-carboxylate
CID 2097500
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-methylpyrazine-2-carboxylate
CID 2540926
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2571237
[2-[1-(4-Bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
CID 2653815
[2-[1-(1-Methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4283739
2-(4-Bromophenyl)-2-oxoethyl nicotinate
CID 765179
[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-[1-[2-(4-Fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate
CID 2408194
2-{2,5-dimethyl-1-[(oxolan-2-yl)methyl]-1H-pyrrol-3-yl}-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 3373731
2-(2,5-Dimethyl-1-((tetrahydrofuran-2-yl)methyl)-1H-pyrrol-3-yl)-2-oxoethyl 2-(methylthio)nicotinate
CID 3918060

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 4804299) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate is C=CCn1c(C)cc(C(=O)COC(=O)c2cncc(Br)c2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is FKHICVDDTYGFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c1-4-5-20-11(2)6-15(12(20)3)16(21)10-23-17(22)13-7-14(18)9-19-8-13/h4,6-9H,1,5,10H2,2-3H3.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 377.24 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 4804299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).