2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone

C21H22N4OS — CID 34217592

IUPAC2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESCCc1ccccc1-n1cnnc1SCC(=O)N1c2ccccc2C[C@H]1C
InChIInChI=1S/C21H22N4OS/c1-3-16-8-4-6-10-18(16)24-14-22-23-21(24)27-13-20(26)25-15(2)12-17-9-5-7-11-19(17)25/h4-11,14-15H,3,12-13H2,1-2H3/t15-/m1/s1
InChIKeyWQSSTEIUMSVPGC-OAHLLOKOSA-N
MW378.50 g/mol
LogP3.90
Rot. Bonds5

About 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone

2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 34217592) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID34217592
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESCCc1ccccc1-n1cnnc1SCC(=O)N1c2ccccc2C[C@H]1C
InChIInChI=1S/C21H22N4OS/c1-3-16-8-4-6-10-18(16)24-14-22-23-21(24)27-13-20(26)25-15(2)12-17-9-5-7-11-19(17)25/h4-11,14-15H,3,12-13H2,1-2H3/t15-/m1/s1
InChIKeyWQSSTEIUMSVPGC-OAHLLOKOSA-N
XLogP3.90
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2335734
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42944829
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42123563
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3463982
2-(1-ethyltetrazol-5-yl)sulfanyl-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 855242
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78502439
2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 7043647
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 7558396
(4R)-5-[2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 9268504
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 2624158
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3181995
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46787950

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone (CID 34217592) is 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone is CCc1ccccc1-n1cnnc1SCC(=O)N1c2ccccc2C[C@H]1C.
What is the InChIKey of 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is WQSSTEIUMSVPGC-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-3-16-8-4-6-10-18(16)24-14-22-23-21(24)27-13-20(26)25-15(2)12-17-9-5-7-11-19(17)25/h4-11,14-15H,3,12-13H2,1-2H3/t15-/m1/s1.
What are the key properties of 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 378.50 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 34217592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).