[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C16H12Cl2N2O3 — CID 2161874

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(OCC(=O)N1CCc2ccccc21)c1nc(Cl)ccc1Cl
InChIInChI=1S/C16H12Cl2N2O3/c17-11-5-6-13(18)19-15(11)16(22)23-9-14(21)20-8-7-10-3-1-2-4-12(10)20/h1-6H,7-9H2
InChIKeyGOTSRIVRDVJTPQ-UHFFFAOYSA-N
MW351.19 g/mol
LogP3.13
Rot. Bonds3

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 2161874) has the molecular formula C16H12Cl2N2O3 and a molecular weight of 351.19 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID2161874
Molecular FormulaC16H12Cl2N2O3
Molecular Weight351.19 g/mol
Exact Mass350.02
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(OCC(=O)N1CCc2ccccc21)c1nc(Cl)ccc1Cl
InChIInChI=1S/C16H12Cl2N2O3/c17-11-5-6-13(18)19-15(11)16(22)23-9-14(21)20-8-7-10-3-1-2-4-12(10)20/h1-6H,7-9H2
InChIKeyGOTSRIVRDVJTPQ-UHFFFAOYSA-N
XLogP3.13
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 53.13
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

{[(4-Chlorophenyl)methyl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 2485125
({[(4-Fluorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 3,6-dichloropyridine-2-carboxylate
CID 4852748
[2-(2-Chlorophenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 7351819
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,6-dichloropyridine-2-carboxylate
CID 9120355
1-(2,3-dihydro-1H-indol-1-yl)-1-oxopropan-2-yl 6-chloropyridine-3-carboxylate
CID 24686154
[(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)(2-methoxyethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 24979767
[2-(Benzylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 4855153
2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl pyridine-2-carboxylate
CID 1088748
[2-[2-(4-Chlorophenyl)ethylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2624513
[(1-Phenylethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 4658528
[2-(2-Methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 5176819
1-(4-Methylphenyl)-1-oxopropan-2-yl 3,6-dichloropyridine-2-carboxylate
CID 24817075

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 2161874) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is O=C(OCC(=O)N1CCc2ccccc21)c1nc(Cl)ccc1Cl.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is GOTSRIVRDVJTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O3/c17-11-5-6-13(18)19-15(11)16(22)23-9-14(21)20-8-7-10-3-1-2-4-12(10)20/h1-6H,7-9H2.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 351.19 g/mol, XLogP of 3.13, 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] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 2161874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).