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

C18H17N3O2S — CID 31843281

IUPAC3-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)N1CC=C(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C18H17N3O2S/c22-24(23,15-5-2-1-3-6-15)21-11-8-14(9-12-21)17-13-20-18-16(17)7-4-10-19-18/h1-8,10,13H,9,11-12H2,(H,19,20)
InChIKeyWYAVCLNQMTUGDX-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.04
Rot. Bonds3

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

3-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 31843281) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID31843281
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name3-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)N1CC=C(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C18H17N3O2S/c22-24(23,15-5-2-1-3-6-15)21-11-8-14(9-12-21)17-13-20-18-16(17)7-4-10-19-18/h1-8,10,13H,9,11-12H2,(H,19,20)
InChIKeyWYAVCLNQMTUGDX-UHFFFAOYSA-N
XLogP3.04
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 31843281) is 3-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)N1CC=C(c2c[nH]c3ncccc23)CC1.
What is the InChIKey of 3-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is WYAVCLNQMTUGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c22-24(23,15-5-2-1-3-6-15)21-11-8-14(9-12-21)17-13-20-18-16(17)7-4-10-19-18/h1-8,10,13H,9,11-12H2,(H,19,20).
What are the key properties of 3-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine?
3-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 339.42 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 31843281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).