1-(1H-indol-3-yl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

C21H19N3O3S — CID 55602991

IUPAC1-(1H-indol-3-yl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCc1ccc(OCc2nnc(SC(C)C(=O)c3c[nH]c4ccccc34)o2)cc1
InChIInChI=1S/C21H19N3O3S/c1-13-7-9-15(10-8-13)26-12-19-23-24-21(27-19)28-14(2)20(25)17-11-22-18-6-4-3-5-16(17)18/h3-11,14,22H,12H2,1-2H3
InChIKeyPQYZXRSQKYHNJE-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.80
Rot. Bonds7

About 1-(1H-indol-3-yl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

1-(1H-indol-3-yl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 55602991) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID55602991
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name1-(1H-indol-3-yl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCc1ccc(OCc2nnc(SC(C)C(=O)c3c[nH]c4ccccc34)o2)cc1
InChIInChI=1S/C21H19N3O3S/c1-13-7-9-15(10-8-13)26-12-19-23-24-21(27-19)28-14(2)20(25)17-11-22-18-6-4-3-5-16(17)18/h3-11,14,22H,12H2,1-2H3
InChIKeyPQYZXRSQKYHNJE-UHFFFAOYSA-N
XLogP4.80
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(1H-indol-3-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7800747
(2R)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 9362138
(2S)-1-(1H-indol-3-yl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 41176936
(2S)-1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylethanone
CID 40847092
(2S)-2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 25433777
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 9139492
N-(2-fluorophenyl)-3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide
CID 78858650
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone
CID 55368726
(2R)-1-(2-methyl-1H-indol-3-yl)-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 37195672
1-(1H-indol-3-yl)-2-[[5-(quinolin-8-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1374187
(2R)-N-(4-fluorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7612344
(1Z)-3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 24577771

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(1H-indol-3-yl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (CID 55602991) is 1-(1H-indol-3-yl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is Cc1ccc(OCc2nnc(SC(C)C(=O)c3c[nH]c4ccccc34)o2)cc1.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is PQYZXRSQKYHNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-13-7-9-15(10-8-13)26-12-19-23-24-21(27-19)28-14(2)20(25)17-11-22-18-6-4-3-5-16(17)18/h3-11,14,22H,12H2,1-2H3.
What are the key properties of 1-(1H-indol-3-yl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
1-(1H-indol-3-yl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 393.47 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 55602991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).