1-(2,3-dihydroindol-1-yl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-one

C21H21N3O4S — CID 50801330

IUPAC1-(2,3-dihydroindol-1-yl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCc1ccc(S(=O)(=O)Cc2noc(CCC(=O)N3CCc4ccccc43)n2)cc1
InChIInChI=1S/C21H21N3O4S/c1-15-6-8-17(9-7-15)29(26,27)14-19-22-20(28-23-19)10-11-21(25)24-13-12-16-4-2-3-5-18(16)24/h2-9H,10-14H2,1H3
InChIKeyBMJGIRXULZRLRD-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.87
Rot. Bonds6

About 1-(2,3-dihydroindol-1-yl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-one

1-(2,3-dihydroindol-1-yl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 50801330) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-one
PubChem CID50801330
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name1-(2,3-dihydroindol-1-yl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCc1ccc(S(=O)(=O)Cc2noc(CCC(=O)N3CCc4ccccc43)n2)cc1
InChIInChI=1S/C21H21N3O4S/c1-15-6-8-17(9-7-15)29(26,27)14-19-22-20(28-23-19)10-11-21(25)24-13-12-16-4-2-3-5-18(16)24/h2-9H,10-14H2,1H3
InChIKeyBMJGIRXULZRLRD-UHFFFAOYSA-N
XLogP2.87
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydroindol-1-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100762972
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylpropan-1-one
CID 46354987
N-(2-bromophenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355041
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 22579433
N-[2-(4-methylphenyl)ethyl]-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355067
1-(2,3-dihydroindol-1-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanone
CID 110677413
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
CID 46354995
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
3-(4-bromophenyl)sulfonyl-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4087818
2-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 47565639
3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 46355090
3-(2-amino-1,3-thiazol-4-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 110330168

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-one?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-one (CID 50801330) is 1-(2,3-dihydroindol-1-yl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-one?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-one is Cc1ccc(S(=O)(=O)Cc2noc(CCC(=O)N3CCc4ccccc43)n2)cc1.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-one?
The InChIKey is BMJGIRXULZRLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-15-6-8-17(9-7-15)29(26,27)14-19-22-20(28-23-19)10-11-21(25)24-13-12-16-4-2-3-5-18(16)24/h2-9H,10-14H2,1H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-one?
1-(2,3-dihydroindol-1-yl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 411.48 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 50801330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).