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

C22H22N2O4S — CID 20860688

IUPAC1-(2,3-dihydroindol-1-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]ethanone
SMILESCc1ccc(-c2nc(CS(=O)(=O)CC(=O)N3CCc4ccccc43)c(C)o2)cc1
InChIInChI=1S/C22H22N2O4S/c1-15-7-9-18(10-8-15)22-23-19(16(2)28-22)13-29(26,27)14-21(25)24-12-11-17-5-3-4-6-20(17)24/h3-10H,11-14H2,1-2H3
InChIKeySNBMLHIOCRUOHL-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.46
Rot. Bonds5

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

1-(2,3-dihydroindol-1-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]ethanone (PubChem CID 20860688) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]ethanone
PubChem CID20860688
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]ethanone
SMILESCc1ccc(-c2nc(CS(=O)(=O)CC(=O)N3CCc4ccccc43)c(C)o2)cc1
InChIInChI=1S/C22H22N2O4S/c1-15-7-9-18(10-8-15)22-23-19(16(2)28-22)13-29(26,27)14-21(25)24-12-11-17-5-3-4-6-20(17)24/h3-10H,11-14H2,1-2H3
InChIKeySNBMLHIOCRUOHL-UHFFFAOYSA-N
XLogP3.46
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]ethanone (CID 20860688) is 1-(2,3-dihydroindol-1-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]ethanone is Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)N3CCc4ccccc43)c(C)o2)cc1.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]ethanone?
The InChIKey is SNBMLHIOCRUOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-15-7-9-18(10-8-15)22-23-19(16(2)28-22)13-29(26,27)14-21(25)24-12-11-17-5-3-4-6-20(17)24/h3-10H,11-14H2,1-2H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]ethanone has a molecular weight of 410.50 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]ethanone is sourced from PubChem (CID 20860688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).