2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone

C21H17N3O4S — CID 43031705

IUPAC2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccccc2c1C(=O)CSc1nnc(C2COc3ccccc3O2)o1
InChIInChI=1S/C21H17N3O4S/c1-12-19(13-6-2-3-7-14(13)22-12)15(25)11-29-21-24-23-20(28-21)18-10-26-16-8-4-5-9-17(16)27-18/h2-9,18,22H,10-11H2,1H3
InChIKeyFRGAUJZRMUYRAR-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.35
Rot. Bonds5

About 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone

2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone (PubChem CID 43031705) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
PubChem CID43031705
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccccc2c1C(=O)CSc1nnc(C2COc3ccccc3O2)o1
InChIInChI=1S/C21H17N3O4S/c1-12-19(13-6-2-3-7-14(13)22-12)15(25)11-29-21-24-23-20(28-21)18-10-26-16-8-4-5-9-17(16)27-18/h2-9,18,22H,10-11H2,1H3
InChIKeyFRGAUJZRMUYRAR-UHFFFAOYSA-N
XLogP4.35
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-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-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone (CID 43031705) is 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone is Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(C2COc3ccccc3O2)o1.
What is the InChIKey of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone?
The InChIKey is FRGAUJZRMUYRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-12-19(13-6-2-3-7-14(13)22-12)15(25)11-29-21-24-23-20(28-21)18-10-26-16-8-4-5-9-17(16)27-18/h2-9,18,22H,10-11H2,1H3.
What are the key properties of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone?
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 407.45 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 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-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 43031705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).