2-benzylsulfanyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,3,4-oxadiazole

C19H17N3OS — CID 3902172

IUPAC2-benzylsulfanyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,3,4-oxadiazole
SMILESCc1[nH]c2ccccc2c1Cc1nnc(SCc2ccccc2)o1
InChIInChI=1S/C19H17N3OS/c1-13-16(15-9-5-6-10-17(15)20-13)11-18-21-22-19(23-18)24-12-14-7-3-2-4-8-14/h2-10,20H,11-12H2,1H3
InChIKeyFNEIHUIAIGPHKK-UHFFFAOYSA-N
MW335.43 g/mol
LogP4.74
Rot. Bonds5

About 2-benzylsulfanyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,3,4-oxadiazole

2-benzylsulfanyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,3,4-oxadiazole (PubChem CID 3902172) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,3,4-oxadiazole
PubChem CID3902172
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name2-benzylsulfanyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,3,4-oxadiazole
SMILESCc1[nH]c2ccccc2c1Cc1nnc(SCc2ccccc2)o1
InChIInChI=1S/C19H17N3OS/c1-13-16(15-9-5-6-10-17(15)20-13)11-18-21-22-19(23-18)24-12-14-7-3-2-4-8-14/h2-10,20H,11-12H2,1H3
InChIKeyFNEIHUIAIGPHKK-UHFFFAOYSA-N
XLogP4.74
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-benzylsulfanyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-benzylsulfanyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,3,4-oxadiazole (CID 3902172) is 2-benzylsulfanyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,3,4-oxadiazole is Cc1[nH]c2ccccc2c1Cc1nnc(SCc2ccccc2)o1.
What is the InChIKey of 2-benzylsulfanyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,3,4-oxadiazole?
The InChIKey is FNEIHUIAIGPHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-13-16(15-9-5-6-10-17(15)20-13)11-18-21-22-19(23-18)24-12-14-7-3-2-4-8-14/h2-10,20H,11-12H2,1H3.
What are the key properties of 2-benzylsulfanyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,3,4-oxadiazole?
2-benzylsulfanyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,3,4-oxadiazole has a molecular weight of 335.43 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 3902172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).