2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone

C21H19ClN2O2S — CID 20860110

IUPAC2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
SMILESCc1oc(-c2ccc(Cl)cc2)nc1CSCC(=O)N1CCc2ccccc21
InChIInChI=1S/C21H19ClN2O2S/c1-14-18(23-21(26-14)16-6-8-17(22)9-7-16)12-27-13-20(25)24-11-10-15-4-2-3-5-19(15)24/h2-9H,10-13H2,1H3
InChIKeySVLHYNQAAZZRRM-UHFFFAOYSA-N
MW398.92 g/mol
LogP5.13
Rot. Bonds5

About 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone

2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone (PubChem CID 20860110) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
PubChem CID20860110
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC Name2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
SMILESCc1oc(-c2ccc(Cl)cc2)nc1CSCC(=O)N1CCc2ccccc21
InChIInChI=1S/C21H19ClN2O2S/c1-14-18(23-21(26-14)16-6-8-17(22)9-7-16)12-27-13-20(25)24-11-10-15-4-2-3-5-19(15)24/h2-9H,10-13H2,1H3
InChIKeySVLHYNQAAZZRRM-UHFFFAOYSA-N
XLogP5.13
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.92
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone (CID 20860110) is 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone is Cc1oc(-c2ccc(Cl)cc2)nc1CSCC(=O)N1CCc2ccccc21.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone?
The InChIKey is SVLHYNQAAZZRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c1-14-18(23-21(26-14)16-6-8-17(22)9-7-16)12-27-13-20(25)24-11-10-15-4-2-3-5-19(15)24/h2-9H,10-13H2,1H3.
What are the key properties of 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone?
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone has a molecular weight of 398.92 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 20860110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).