3-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine

C16H21N3S — CID 75422312

IUPAC3-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCSCCN1CC=C(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C16H21N3S/c1-2-20-11-10-19-8-5-13(6-9-19)15-12-18-16-14(15)4-3-7-17-16/h3-5,7,12H,2,6,8-11H2,1H3,(H,17,18)
InChIKeyPWNFFLTULRJXMV-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.41
Rot. Bonds5

About 3-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine

3-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 75422312) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 3-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID75422312
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name3-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCSCCN1CC=C(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C16H21N3S/c1-2-20-11-10-19-8-5-13(6-9-19)15-12-18-16-14(15)4-3-7-17-16/h3-5,7,12H,2,6,8-11H2,1H3,(H,17,18)
InChIKeyPWNFFLTULRJXMV-UHFFFAOYSA-N
XLogP3.41
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 75422312) is 3-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine is CCSCCN1CC=C(c2c[nH]c3ncccc23)CC1.
What is the InChIKey of 3-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is PWNFFLTULRJXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-2-20-11-10-19-8-5-13(6-9-19)15-12-18-16-14(15)4-3-7-17-16/h3-5,7,12H,2,6,8-11H2,1H3,(H,17,18).
What are the key properties of 3-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine?
3-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 287.43 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 75422312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).