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

C20H17N3O2S — CID 3992134

IUPAC1-(2-methyl-1H-indol-3-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)Sc1nnc(-c2ccccc2)o1
InChIInChI=1S/C20H17N3O2S/c1-12-17(15-10-6-7-11-16(15)21-12)18(24)13(2)26-20-23-22-19(25-20)14-8-4-3-5-9-14/h3-11,13,21H,1-2H3
InChIKeyCDYMJWTVUJKXLG-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.89
Rot. Bonds5

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

1-(2-methyl-1H-indol-3-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one (PubChem CID 3992134) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-(2-methyl-1H-indol-3-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(2-methyl-1H-indol-3-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
PubChem CID3992134
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name1-(2-methyl-1H-indol-3-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)Sc1nnc(-c2ccccc2)o1
InChIInChI=1S/C20H17N3O2S/c1-12-17(15-10-6-7-11-16(15)21-12)18(24)13(2)26-20-23-22-19(25-20)14-8-4-3-5-9-14/h3-11,13,21H,1-2H3
InChIKeyCDYMJWTVUJKXLG-UHFFFAOYSA-N
XLogP4.89
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-Diethyl-2-[5-(1H-indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 858944
N-tert-Butyl-2-[5-(1H-indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 858948
[5-(1H-Indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetic acid ethyl ester
CID 858960
3-(5-Ethylsulfanyl-[1,3,4]oxadiazol-2-yl)-1H-indole
CID 858964
2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 5201155
2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 9209386
1-(2-Ethyl-piperidin-1-yl)-2-[5-(1H-indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-ethanone
CID 644615
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[2-(3-indolylidene)-3H-1,3,4-oxadiazol-5-yl]thio]ethanone
CID 645250
2-[5-(1H-Indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-piperidin-1-yl-ethanone
CID 645810
1-(2,6-Dimethyl-piperidin-1-yl)-2-[5-(1H-indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-ethanone
CID 649105
2-[5-(1H-Indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-(2-methyl-piperidin-1-yl)-ethanone
CID 649370
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-[5-(2,3-dimethyl-1H-indol-5-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-ethanone
CID 650148

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one?
The IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one (CID 3992134) is 1-(2-methyl-1H-indol-3-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-(2-methyl-1H-indol-3-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one?
The canonical SMILES for 1-(2-methyl-1H-indol-3-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one is Cc1[nH]c2ccccc2c1C(=O)C(C)Sc1nnc(-c2ccccc2)o1.
What is the InChIKey of 1-(2-methyl-1H-indol-3-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one?
The InChIKey is CDYMJWTVUJKXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-12-17(15-10-6-7-11-16(15)21-12)18(24)13(2)26-20-23-22-19(25-20)14-8-4-3-5-9-14/h3-11,13,21H,1-2H3.
What are the key properties of 1-(2-methyl-1H-indol-3-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one?
1-(2-methyl-1H-indol-3-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one has a molecular weight of 363.44 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1H-indol-3-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 3992134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).