2-(2,3-dimethyl-1H-indol-5-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole

C19H16FN3OS — CID 1374135

IUPAC2-(2,3-dimethyl-1H-indol-5-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1[nH]c2ccc(-c3nnc(SCc4ccc(F)cc4)o3)cc2c1C
InChIInChI=1S/C19H16FN3OS/c1-11-12(2)21-17-8-5-14(9-16(11)17)18-22-23-19(24-18)25-10-13-3-6-15(20)7-4-13/h3-9,21H,10H2,1-2H3
InChIKeySRXFJYKGDMZVTL-UHFFFAOYSA-N
MW353.42 g/mol
LogP5.27
Rot. Bonds4

About 2-(2,3-dimethyl-1H-indol-5-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole

2-(2,3-dimethyl-1H-indol-5-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 1374135) has the molecular formula C19H16FN3OS and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-(2,3-dimethyl-1H-indol-5-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,3-dimethyl-1H-indol-5-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID1374135
Molecular FormulaC19H16FN3OS
Molecular Weight353.42 g/mol
Exact Mass353.10
IUPAC Name2-(2,3-dimethyl-1H-indol-5-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1[nH]c2ccc(-c3nnc(SCc4ccc(F)cc4)o3)cc2c1C
InChIInChI=1S/C19H16FN3OS/c1-11-12(2)21-17-8-5-14(9-16(11)17)18-22-23-19(24-18)25-10-13-3-6-15(20)7-4-13/h3-9,21H,10H2,1-2H3
InChIKeySRXFJYKGDMZVTL-UHFFFAOYSA-N
XLogP5.27
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.42
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-fluorobenzoate
CID 136203737
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
2-[5-(2,3-Dimethyl-1H-indol-5-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-[4-(4-methoxy-phenyl)-piperazin-1-yl]-ethanone
CID 652560
2-[5-(2,3-Dimethyl-1H-indol-5-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-(4-fluoro-phenyl)-ethanone
CID 654896
2-({5-[(2-Methyl-1H-indol-3-YL)methyl]-1,3,4-oxadiazol-2-YL}sulfanyl)acetamide
CID 823260
2-[5-(2,3-Dimethyl-1H-indol-5-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-(3,4-dimethyl-phenyl)-ethanone
CID 1374145
N-(9-ethyl-9H-carbazol-3-yl)-2-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
CID 1819939
N-(9-ethyl-9H-carbazol-3-yl)-2-{[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
CID 1819942
2-Methyl-3-{[5-(prop-2-EN-1-ylsulfanyl)-1,3,4-oxadiazol-2-YL]methyl}-1H-indole
CID 3436588
2-benzylsulfanyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,3,4-oxadiazole
CID 3902172
3-({5-[(2-methyl-1H-indol-3-yl)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)propanenitrile
CID 9549086
2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 16309569

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethyl-1H-indol-5-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2,3-dimethyl-1H-indol-5-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 1374135) is 2-(2,3-dimethyl-1H-indol-5-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,3-dimethyl-1H-indol-5-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,3-dimethyl-1H-indol-5-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole is Cc1[nH]c2ccc(-c3nnc(SCc4ccc(F)cc4)o3)cc2c1C.
What is the InChIKey of 2-(2,3-dimethyl-1H-indol-5-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is SRXFJYKGDMZVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3OS/c1-11-12(2)21-17-8-5-14(9-16(11)17)18-22-23-19(24-18)25-10-13-3-6-15(20)7-4-13/h3-9,21H,10H2,1-2H3.
What are the key properties of 2-(2,3-dimethyl-1H-indol-5-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-(2,3-dimethyl-1H-indol-5-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 353.42 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethyl-1H-indol-5-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 1374135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).