2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone

C16H21N5O2S — CID 3212981

IUPAC2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
SMILESCOCCCn1nnnc1SCC(=O)N1c2ccccc2CC1C
InChIInChI=1S/C16H21N5O2S/c1-12-10-13-6-3-4-7-14(13)21(12)15(22)11-24-16-17-18-19-20(16)8-5-9-23-2/h3-4,6-7,12H,5,8-11H2,1-2H3
InChIKeyOYYOGOABSJEUMA-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.78
Rot. Bonds7

About 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone

2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone (PubChem CID 3212981) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
PubChem CID3212981
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
SMILESCOCCCn1nnnc1SCC(=O)N1c2ccccc2CC1C
InChIInChI=1S/C16H21N5O2S/c1-12-10-13-6-3-4-7-14(13)21(12)15(22)11-24-16-17-18-19-20(16)8-5-9-23-2/h3-4,6-7,12H,5,8-11H2,1-2H3
InChIKeyOYYOGOABSJEUMA-UHFFFAOYSA-N
XLogP1.78
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone (CID 3212981) is 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone is COCCCn1nnnc1SCC(=O)N1c2ccccc2CC1C.
What is the InChIKey of 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is OYYOGOABSJEUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-12-10-13-6-3-4-7-14(13)21(12)15(22)11-24-16-17-18-19-20(16)8-5-9-23-2/h3-4,6-7,12H,5,8-11H2,1-2H3.
What are the key properties of 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 347.44 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 3212981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).