2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone

C20H17N3O4S — CID 2155867

IUPAC2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
SMILESO=C(CSc1nnc(-c2ccc3c(c2)OCCO3)o1)N1CCc2ccccc21
InChIInChI=1S/C20H17N3O4S/c24-18(23-8-7-13-3-1-2-4-15(13)23)12-28-20-22-21-19(27-20)14-5-6-16-17(11-14)26-10-9-25-16/h1-6,11H,7-10,12H2
InChIKeyMMUJVOZBEUGAAC-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.19
Rot. Bonds4

About 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone

2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone (PubChem CID 2155867) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
PubChem CID2155867
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
SMILESO=C(CSc1nnc(-c2ccc3c(c2)OCCO3)o1)N1CCc2ccccc21
InChIInChI=1S/C20H17N3O4S/c24-18(23-8-7-13-3-1-2-4-15(13)23)12-28-20-22-21-19(27-20)14-5-6-16-17(11-14)26-10-9-25-16/h1-6,11H,7-10,12H2
InChIKeyMMUJVOZBEUGAAC-UHFFFAOYSA-N
XLogP3.19
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone (CID 2155867) is 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone is O=C(CSc1nnc(-c2ccc3c(c2)OCCO3)o1)N1CCc2ccccc21.
What is the InChIKey of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone?
The InChIKey is MMUJVOZBEUGAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c24-18(23-8-7-13-3-1-2-4-15(13)23)12-28-20-22-21-19(27-20)14-5-6-16-17(11-14)26-10-9-25-16/h1-6,11H,7-10,12H2.
What are the key properties of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone?
2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone has a molecular weight of 395.44 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 2155867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).