N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide

C22H22FN5O2S — CID 6495166

IUPACN-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
SMILESCCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N1CCc2ccccc21
InChIInChI=1S/C22H22FN5O2S/c1-2-27-19(13-24-21(30)16-8-4-5-9-17(16)23)25-26-22(27)31-14-20(29)28-12-11-15-7-3-6-10-18(15)28/h3-10H,2,11-14H2,1H3,(H,24,30)
InChIKeyYSYXTQNUUCHJCZ-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.05
Rot. Bonds7

About N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide

N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide (PubChem CID 6495166) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
PubChem CID6495166
Molecular FormulaC22H22FN5O2S
Molecular Weight439.52 g/mol
Exact Mass439.15
IUPAC NameN-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
SMILESCCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N1CCc2ccccc21
InChIInChI=1S/C22H22FN5O2S/c1-2-27-19(13-24-21(30)16-8-4-5-9-17(16)23)25-26-22(27)31-14-20(29)28-12-11-15-7-3-6-10-18(15)28/h3-10H,2,11-14H2,1H3,(H,24,30)
InChIKeyYSYXTQNUUCHJCZ-UHFFFAOYSA-N
XLogP3.05
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 44910758
N-(2-aminoethyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide
CID 119383530
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 5199182
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)ethyl]benzamide;hydrochloride
CID 119506702
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 6495155
1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 6500629
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)benzamide
CID 31934655
2,4-dichloro-N-[[4-(3-chlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910939
N-(3-aminopropyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide;hydrochloride
CID 119406624
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(dimethylamino)ethyl]benzamide
CID 146122881
N-(3-aminobutyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide
CID 119496904
N-[1-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 6495259

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The IUPAC name of N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide (CID 6495166) is N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide is CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N1CCc2ccccc21.
What is the InChIKey of N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The InChIKey is YSYXTQNUUCHJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2S/c1-2-27-19(13-24-21(30)16-8-4-5-9-17(16)23)25-26-22(27)31-14-20(29)28-12-11-15-7-3-6-10-18(15)28/h3-10H,2,11-14H2,1H3,(H,24,30).
What are the key properties of N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide has a molecular weight of 439.52 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 6495166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).