[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate

C16H13BrN2O3 — CID 2453478

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCc2ccccc21)c1cncc(Br)c1
InChIInChI=1S/C16H13BrN2O3/c17-13-7-12(8-18-9-13)16(21)22-10-15(20)19-6-5-11-3-1-2-4-14(11)19/h1-4,7-9H,5-6,10H2
InChIKeyAPWKMZARUHJKBQ-UHFFFAOYSA-N
MW361.20 g/mol
LogP2.59
Rot. Bonds3

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 2453478) has the molecular formula C16H13BrN2O3 and a molecular weight of 361.20 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID2453478
Molecular FormulaC16H13BrN2O3
Molecular Weight361.20 g/mol
Exact Mass360.01
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCc2ccccc21)c1cncc(Br)c1
InChIInChI=1S/C16H13BrN2O3/c17-13-7-12(8-18-9-13)16(21)22-10-15(20)19-6-5-11-3-1-2-4-14(11)19/h1-4,7-9H,5-6,10H2
InChIKeyAPWKMZARUHJKBQ-UHFFFAOYSA-N
XLogP2.59
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Methylpiperidin-1-yl)-2-oxoethyl 5-bromopyridine-3-carboxylate
CID 2097394
[2-(Cyclohexylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2351060
[Cyclohexyl(methyl)carbamoyl]methyl 5-bromopyridine-3-carboxylate
CID 2386742
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 2452809
Nicotinic acid 2-(2,3-dihydro-indol-1-yl)-2-oxo-ethyl ester
CID 655828
Ethyl 2-{[(5-bromo-3-pyridinyl)carbonyl]amino}benzoate
CID 835923
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2332627
(2-Oxo-2-pyrrolidin-1-ylethyl) 5-bromopyridine-3-carboxylate
CID 2416732
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 16523046
1-(2,3-dihydro-1H-indol-1-yl)-1-oxopropan-2-yl 6-chloropyridine-3-carboxylate
CID 24686154
[2-(4-Benzylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2358115
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2642546

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 2453478) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate is O=C(OCC(=O)N1CCc2ccccc21)c1cncc(Br)c1.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is APWKMZARUHJKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O3/c17-13-7-12(8-18-9-13)16(21)22-10-15(20)19-6-5-11-3-1-2-4-14(11)19/h1-4,7-9H,5-6,10H2.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 361.20 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 2453478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).