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

C16H13ClN2O3 — CID 2429889

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCc2ccccc21)c1cccnc1Cl
InChIInChI=1S/C16H13ClN2O3/c17-15-12(5-3-8-18-15)16(21)22-10-14(20)19-9-7-11-4-1-2-6-13(11)19/h1-6,8H,7,9-10H2
InChIKeyNJMVXXUOYZYXGF-UHFFFAOYSA-N
MW316.74 g/mol
LogP2.48
Rot. Bonds3

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

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2429889) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID2429889
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCc2ccccc21)c1cccnc1Cl
InChIInChI=1S/C16H13ClN2O3/c17-15-12(5-3-8-18-15)16(21)22-10-14(20)19-9-7-11-4-1-2-6-13(11)19/h1-6,8H,7,9-10H2
InChIKeyNJMVXXUOYZYXGF-UHFFFAOYSA-N
XLogP2.48
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Benzyl 2-chloropyridine-3-carboxylate
CID 2111911
[2-(4-Methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 847689
{[(4-Fluorophenyl)methyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 2099259
2-(4-Methylpiperidin-1-yl)-2-oxoethyl 6-chloropyridine-3-carboxylate
CID 2355374
[Phenyl(propan-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 2371306
[(4-Cyanophenyl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 2428126
[2-(Tert-butylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2432404
[2-[Di(propan-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2436130
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 2452809
2-(Azepan-1-yl)-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 3257359
[Cyclohexyl(methyl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 3693761
[(4-Phenylbutan-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 4142818

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 2429889) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate is O=C(OCC(=O)N1CCc2ccccc21)c1cccnc1Cl.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is NJMVXXUOYZYXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c17-15-12(5-3-8-18-15)16(21)22-10-14(20)19-9-7-11-4-1-2-6-13(11)19/h1-6,8H,7,9-10H2.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 316.74 g/mol, XLogP of 2.48, 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] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2429889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).