[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate

C18H15ClN2O3 — CID 24686935

IUPAC[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C18H15ClN2O3/c1-10-16(13-5-3-4-6-14(13)21-10)17(22)11(2)24-18(23)12-7-8-15(19)20-9-12/h3-9,11,21H,1-2H3
InChIKeyMXJQOQMOQWOZEA-UHFFFAOYSA-N
MW342.78 g/mol
LogP3.95
Rot. Bonds4

About [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate

[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate (PubChem CID 24686935) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
PubChem CID24686935
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C18H15ClN2O3/c1-10-16(13-5-3-4-6-14(13)21-10)17(22)11(2)24-18(23)12-7-8-15(19)20-9-12/h3-9,11,21H,1-2H3
InChIKeyMXJQOQMOQWOZEA-UHFFFAOYSA-N
XLogP3.95
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.95
H-Bond Donors ≤ 51
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-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate (CID 24686935) is [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate is Cc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1ccc(Cl)nc1.
What is the InChIKey of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The InChIKey is MXJQOQMOQWOZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-10-16(13-5-3-4-6-14(13)21-10)17(22)11(2)24-18(23)12-7-8-15(19)20-9-12/h3-9,11,21H,1-2H3.
What are the key properties of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate has a molecular weight of 342.78 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 24686935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).