7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine

C20H19N3O4S — CID 68717892

IUPAC7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine
SMILESO=S(=O)(c1cccc2c1OCCO2)c1ccnc2c(C3=CCNCC3)c[nH]c12
InChIInChI=1S/C20H19N3O4S/c24-28(25,17-3-1-2-15-20(17)27-11-10-26-15)16-6-9-22-18-14(12-23-19(16)18)13-4-7-21-8-5-13/h1-4,6,9,12,21,23H,5,7-8,10-11H2
InChIKeyYSICDFSEPHGRJB-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.54
Rot. Bonds3

About 7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine

7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine (PubChem CID 68717892) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine
PubChem CID68717892
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine
SMILESO=S(=O)(c1cccc2c1OCCO2)c1ccnc2c(C3=CCNCC3)c[nH]c12
InChIInChI=1S/C20H19N3O4S/c24-28(25,17-3-1-2-15-20(17)27-11-10-26-15)16-6-9-22-18-14(12-23-19(16)18)13-4-7-21-8-5-13/h1-4,6,9,12,21,23H,5,7-8,10-11H2
InChIKeyYSICDFSEPHGRJB-UHFFFAOYSA-N
XLogP2.54
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-(benzenesulfonyl)-3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine
CID 68714794
1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperazine;hydrochloride
CID 119961717
7-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)-3-pyrrolidin-3-yl-1H-pyrrolo[3,2-b]pyridine
CID 68613605
1-(2-methoxyphenyl)sulfonyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridine
CID 25191238
ethane;3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 142023556
1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-2-pyridin-3-ylpiperazine;hydrochloride
CID 120763650
N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide;hydrochloride
CID 119977201
4-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 11999610
5-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,3-dihydro-1,4-benzodioxine
CID 68501402
7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 127958484
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 68603046
4-[2-(3-phenylmethoxyphenyl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]morpholine
CID 42632990

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine (CID 68717892) is 7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine is O=S(=O)(c1cccc2c1OCCO2)c1ccnc2c(C3=CCNCC3)c[nH]c12.
What is the InChIKey of 7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is YSICDFSEPHGRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c24-28(25,17-3-1-2-15-20(17)27-11-10-26-15)16-6-9-22-18-14(12-23-19(16)18)13-4-7-21-8-5-13/h1-4,6,9,12,21,23H,5,7-8,10-11H2.
What are the key properties of 7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine?
7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 397.46 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 68717892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).