1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone

C18H18N4O3S2 — CID 7680365

IUPAC1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
SMILESCCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc4ccccn34)ccc21
InChIInChI=1S/C18H18N4O3S2/c1-2-27(24,25)22-10-8-13-11-14(6-7-15(13)22)16(23)12-26-18-20-19-17-5-3-4-9-21(17)18/h3-7,9,11H,2,8,10,12H2,1H3
InChIKeyZBFBFXIWIBSLNY-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.42
Rot. Bonds6

About 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone

1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone (PubChem CID 7680365) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
PubChem CID7680365
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC Name1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
SMILESCCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc4ccccn34)ccc21
InChIInChI=1S/C18H18N4O3S2/c1-2-27(24,25)22-10-8-13-11-14(6-7-15(13)22)16(23)12-26-18-20-19-17-5-3-4-9-21(17)18/h3-7,9,11H,2,8,10,12H2,1H3
InChIKeyZBFBFXIWIBSLNY-UHFFFAOYSA-N
XLogP2.42
TPSA84.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone
CID 167864977
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone
CID 7680243
1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 7681130
1-(4-phenylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 972377
1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 24526203
1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 7595084
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-fluorobenzoate
CID 8588857
1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
CID 8586992
1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
CID 7561237
1-(2,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 2081257
2-(2-methylphenyl)sulfanyl-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 52728116
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-benzamidopropanoate
CID 55373885

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The IUPAC name of 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone (CID 7680365) is 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The canonical SMILES for 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone is CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc4ccccn34)ccc21.
What is the InChIKey of 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The InChIKey is ZBFBFXIWIBSLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-2-27(24,25)22-10-8-13-11-14(6-7-15(13)22)16(23)12-26-18-20-19-17-5-3-4-9-21(17)18/h3-7,9,11H,2,8,10,12H2,1H3.
What are the key properties of 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone has a molecular weight of 402.50 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone is sourced from PubChem (CID 7680365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).