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

C17H16N2O3S — CID 2642546

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)N1CCc2ccccc21
InChIInChI=1S/C17H16N2O3S/c1-23-16-13(6-4-9-18-16)17(21)22-11-15(20)19-10-8-12-5-2-3-7-14(12)19/h2-7,9H,8,10-11H2,1H3
InChIKeyBNJYDZZZSHUVEX-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.55
Rot. Bonds4

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

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2642546) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2642546
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)N1CCc2ccccc21
InChIInChI=1S/C17H16N2O3S/c1-23-16-13(6-4-9-18-16)17(21)22-11-15(20)19-10-8-12-5-2-3-7-14(12)19/h2-7,9H,8,10-11H2,1H3
InChIKeyBNJYDZZZSHUVEX-UHFFFAOYSA-N
XLogP2.55
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 2642546) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)N1CCc2ccccc21.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is BNJYDZZZSHUVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-23-16-13(6-4-9-18-16)17(21)22-11-15(20)19-10-8-12-5-2-3-7-14(12)19/h2-7,9H,8,10-11H2,1H3.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2642546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).