[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate

C17H15ClN2O3 — CID 24686154

IUPAC[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
SMILESCC(OC(=O)c1ccc(Cl)nc1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C17H15ClN2O3/c1-11(23-17(22)13-6-7-15(18)19-10-13)16(21)20-9-8-12-4-2-3-5-14(12)20/h2-7,10-11H,8-9H2,1H3
InChIKeyZUODKSNSLSQAKP-UHFFFAOYSA-N
MW330.77 g/mol
LogP2.87
Rot. Bonds3

About [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate

[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate (PubChem CID 24686154) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
PubChem CID24686154
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
SMILESCC(OC(=O)c1ccc(Cl)nc1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C17H15ClN2O3/c1-11(23-17(22)13-6-7-15(18)19-10-13)16(21)20-9-8-12-4-2-3-5-14(12)20/h2-7,10-11H,8-9H2,1H3
InChIKeyZUODKSNSLSQAKP-UHFFFAOYSA-N
XLogP2.87
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 52.87
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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Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate (CID 24686154) is [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate is CC(OC(=O)c1ccc(Cl)nc1)C(=O)N1CCc2ccccc21.
What is the InChIKey of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The InChIKey is ZUODKSNSLSQAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c1-11(23-17(22)13-6-7-15(18)19-10-13)16(21)20-9-8-12-4-2-3-5-14(12)20/h2-7,10-11H,8-9H2,1H3.
What are the key properties of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate has a molecular weight of 330.77 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 24686154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).