1-(2,3-dihydroindol-1-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C22H20N4O2S — CID 1374139

IUPAC1-(2,3-dihydroindol-1-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1[nH]c2ccc(-c3nnc(SCC(=O)N4CCc5ccccc54)o3)cc2c1C
InChIInChI=1S/C22H20N4O2S/c1-13-14(2)23-18-8-7-16(11-17(13)18)21-24-25-22(28-21)29-12-20(27)26-10-9-15-5-3-4-6-19(15)26/h3-8,11,23H,9-10,12H2,1-2H3
InChIKeyGFHPKNUWIFKXCW-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.52
Rot. Bonds4

About 1-(2,3-dihydroindol-1-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(2,3-dihydroindol-1-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 1374139) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID1374139
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1[nH]c2ccc(-c3nnc(SCC(=O)N4CCc5ccccc54)o3)cc2c1C
InChIInChI=1S/C22H20N4O2S/c1-13-14(2)23-18-8-7-16(11-17(13)18)21-24-25-22(28-21)29-12-20(27)26-10-9-15-5-3-4-6-19(15)26/h3-8,11,23H,9-10,12H2,1-2H3
InChIKeyGFHPKNUWIFKXCW-UHFFFAOYSA-N
XLogP4.52
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 1374139) is 1-(2,3-dihydroindol-1-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is Cc1[nH]c2ccc(-c3nnc(SCC(=O)N4CCc5ccccc54)o3)cc2c1C.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is GFHPKNUWIFKXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-13-14(2)23-18-8-7-16(11-17(13)18)21-24-25-22(28-21)29-12-20(27)26-10-9-15-5-3-4-6-19(15)26/h3-8,11,23H,9-10,12H2,1-2H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 404.50 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 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-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 1374139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).