2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)ethanone

C18H17NO3S — CID 2708586

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)ethanone
SMILESO=C(CSc1ccc2c(c1)OCCO2)N1CCc2ccccc21
InChIInChI=1S/C18H17NO3S/c20-18(19-8-7-13-3-1-2-4-15(13)19)12-23-14-5-6-16-17(11-14)22-10-9-21-16/h1-6,11H,7-10,12H2
InChIKeyXOTNYKAZHHENGZ-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.14
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)ethanone

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)ethanone (PubChem CID 2708586) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)ethanone
PubChem CID2708586
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)ethanone
SMILESO=C(CSc1ccc2c(c1)OCCO2)N1CCc2ccccc21
InChIInChI=1S/C18H17NO3S/c20-18(19-8-7-13-3-1-2-4-15(13)19)12-23-14-5-6-16-17(11-14)22-10-9-21-16/h1-6,11H,7-10,12H2
InChIKeyXOTNYKAZHHENGZ-UHFFFAOYSA-N
XLogP3.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 738382
1-(4-benzoylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
CID 17428503
2-(2-chlorophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 2382799
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylsulfanylethanone
CID 3476595
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 18106499
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 56797029
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2,3-dihydroindol-1-yl)ethanone
CID 51277451
3-(1,3-benzodioxol-5-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 16574667
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,3-dihydroindol-1-yl)-2-methylpropan-1-one
CID 113197943
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]imidazolidin-2-one
CID 7652588
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylamino)phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 170977145
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)ethanone (CID 2708586) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)ethanone is O=C(CSc1ccc2c(c1)OCCO2)N1CCc2ccccc21.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)ethanone?
The InChIKey is XOTNYKAZHHENGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c20-18(19-8-7-13-3-1-2-4-15(13)19)12-23-14-5-6-16-17(11-14)22-10-9-21-16/h1-6,11H,7-10,12H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)ethanone has a molecular weight of 327.41 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 2708586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).