1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

C22H21N3O4S — CID 46644863

IUPAC1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)c3ccc4c(c3)CCN4C(C)=O)o2)cc1
InChIInChI=1S/C22H21N3O4S/c1-13(20(27)17-6-9-19-16(12-17)10-11-25(19)14(2)26)30-22-24-23-21(29-22)15-4-7-18(28-3)8-5-15/h4-9,12-13H,10-11H2,1-3H3
InChIKeyNEUGIDJORDFGQI-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.02
Rot. Bonds6

About 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 46644863) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID46644863
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)c3ccc4c(c3)CCN4C(C)=O)o2)cc1
InChIInChI=1S/C22H21N3O4S/c1-13(20(27)17-6-9-19-16(12-17)10-11-25(19)14(2)26)30-22-24-23-21(29-22)15-4-7-18(28-3)8-5-15/h4-9,12-13H,10-11H2,1-3H3
InChIKeyNEUGIDJORDFGQI-UHFFFAOYSA-N
XLogP4.02
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 7556826
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
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1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one
CID 17454497
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CID 24527271
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropan-1-one
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(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 9262466
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 6472531
(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
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1-(azepan-1-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 51234701
(2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 42554777
(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (CID 46644863) is 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is COc1ccc(-c2nnc(SC(C)C(=O)c3ccc4c(c3)CCN4C(C)=O)o2)cc1.
What is the InChIKey of 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is NEUGIDJORDFGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-13(20(27)17-6-9-19-16(12-17)10-11-25(19)14(2)26)30-22-24-23-21(29-22)15-4-7-18(28-3)8-5-15/h4-9,12-13H,10-11H2,1-3H3.
What are the key properties of 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 423.49 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 46644863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).