1-(1-benzofuran-5-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[3,2-b]pyridine

C21H19N3O3S — CID 25192019

IUPAC1-(1-benzofuran-5-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[3,2-b]pyridine
SMILESCN1CC=C(c2cn(S(=O)(=O)c3ccc4occc4c3)c3cccnc23)CC1
InChIInChI=1S/C21H19N3O3S/c1-23-10-6-15(7-11-23)18-14-24(19-3-2-9-22-21(18)19)28(25,26)17-4-5-20-16(13-17)8-12-27-20/h2-6,8-9,12-14H,7,10-11H2,1H3
InChIKeyUUSZLBIXSFYDOY-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.74
Rot. Bonds3

About 1-(1-benzofuran-5-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[3,2-b]pyridine

1-(1-benzofuran-5-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[3,2-b]pyridine (PubChem CID 25192019) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-(1-benzofuran-5-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-(1-benzofuran-5-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[3,2-b]pyridine
PubChem CID25192019
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name1-(1-benzofuran-5-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[3,2-b]pyridine
SMILESCN1CC=C(c2cn(S(=O)(=O)c3ccc4occc4c3)c3cccnc23)CC1
InChIInChI=1S/C21H19N3O3S/c1-23-10-6-15(7-11-23)18-14-24(19-3-2-9-22-21(18)19)28(25,26)17-4-5-20-16(13-17)8-12-27-20/h2-6,8-9,12-14H,7,10-11H2,1H3
InChIKeyUUSZLBIXSFYDOY-UHFFFAOYSA-N
XLogP3.74
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-5-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[3,2-b]pyridine?
The IUPAC name of 1-(1-benzofuran-5-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[3,2-b]pyridine (CID 25192019) is 1-(1-benzofuran-5-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-(1-benzofuran-5-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-(1-benzofuran-5-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[3,2-b]pyridine is CN1CC=C(c2cn(S(=O)(=O)c3ccc4occc4c3)c3cccnc23)CC1.
What is the InChIKey of 1-(1-benzofuran-5-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[3,2-b]pyridine?
The InChIKey is UUSZLBIXSFYDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-23-10-6-15(7-11-23)18-14-24(19-3-2-9-22-21(18)19)28(25,26)17-4-5-20-16(13-17)8-12-27-20/h2-6,8-9,12-14H,7,10-11H2,1H3.
What are the key properties of 1-(1-benzofuran-5-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[3,2-b]pyridine?
1-(1-benzofuran-5-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[3,2-b]pyridine has a molecular weight of 393.47 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-5-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 25192019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).