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

C19H17N5O3S — CID 651037

IUPAC2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
SMILESO=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)N1CCc2ccccc21
InChIInChI=1S/C19H17N5O3S/c25-18(23-8-7-13-3-1-2-4-15(13)23)12-28-19-20-21-22-24(19)14-5-6-16-17(11-14)27-10-9-26-16/h1-6,11H,7-10,12H2
InChIKeyLEKPGZHGYWXGFL-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.11
Rot. Bonds4

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

2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone (PubChem CID 651037) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
PubChem CID651037
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
SMILESO=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)N1CCc2ccccc21
InChIInChI=1S/C19H17N5O3S/c25-18(23-8-7-13-3-1-2-4-15(13)23)12-28-19-20-21-22-24(19)14-5-6-16-17(11-14)27-10-9-26-16/h1-6,11H,7-10,12H2
InChIKeyLEKPGZHGYWXGFL-UHFFFAOYSA-N
XLogP2.11
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone (CID 651037) is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone is O=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)N1CCc2ccccc21.
What is the InChIKey of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone?
The InChIKey is LEKPGZHGYWXGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c25-18(23-8-7-13-3-1-2-4-15(13)23)12-28-19-20-21-22-24(19)14-5-6-16-17(11-14)27-10-9-26-16/h1-6,11H,7-10,12H2.
What are the key properties of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone?
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone has a molecular weight of 395.44 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 651037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).