2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone

C24H25N3O2S — CID 1374146

IUPAC2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone
SMILESCc1cc(C)c(C)c(C(=O)CSc2nnc(-c3ccc4[nH]c(C)c(C)c4c3)o2)c1C
InChIInChI=1S/C24H25N3O2S/c1-12-9-13(2)15(4)22(14(12)3)21(28)11-30-24-27-26-23(29-24)18-7-8-20-19(10-18)16(5)17(6)25-20/h7-10,25H,11H2,1-6H3
InChIKeyPSAFXAOKQQUSFW-UHFFFAOYSA-N
MW419.55 g/mol
LogP6.04
Rot. Bonds5

About 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone

2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone (PubChem CID 1374146) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone
PubChem CID1374146
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone
SMILESCc1cc(C)c(C)c(C(=O)CSc2nnc(-c3ccc4[nH]c(C)c(C)c4c3)o2)c1C
InChIInChI=1S/C24H25N3O2S/c1-12-9-13(2)15(4)22(14(12)3)21(28)11-30-24-27-26-23(29-24)18-7-8-20-19(10-18)16(5)17(6)25-20/h7-10,25H,11H2,1-6H3
InChIKeyPSAFXAOKQQUSFW-UHFFFAOYSA-N
XLogP6.04
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 56.04
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 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone?
The IUPAC name of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone (CID 1374146) is 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone.
What is the SMILES notation for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone?
The canonical SMILES for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone is Cc1cc(C)c(C)c(C(=O)CSc2nnc(-c3ccc4[nH]c(C)c(C)c4c3)o2)c1C.
What is the InChIKey of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone?
The InChIKey is PSAFXAOKQQUSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-12-9-13(2)15(4)22(14(12)3)21(28)11-30-24-27-26-23(29-24)18-7-8-20-19(10-18)16(5)17(6)25-20/h7-10,25H,11H2,1-6H3.
What are the key properties of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone?
2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone has a molecular weight of 419.55 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone is sourced from PubChem (CID 1374146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).