2-[1-[(4-methylphenyl)methyl]indol-2-yl]-1,3,4-oxadiazole

C18H15N3O — CID 40694204

IUPAC2-[1-[(4-methylphenyl)methyl]indol-2-yl]-1,3,4-oxadiazole
SMILESCc1ccc(Cn2c(-c3nnco3)cc3ccccc32)cc1
InChIInChI=1S/C18H15N3O/c1-13-6-8-14(9-7-13)11-21-16-5-3-2-4-15(16)10-17(21)18-20-19-12-22-18/h2-10,12H,11H2,1H3
InChIKeyQTDHBASWDRXKSY-UHFFFAOYSA-N
MW289.34 g/mol
LogP4.05
Rot. Bonds3

About 2-[1-[(4-methylphenyl)methyl]indol-2-yl]-1,3,4-oxadiazole

2-[1-[(4-methylphenyl)methyl]indol-2-yl]-1,3,4-oxadiazole (PubChem CID 40694204) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-[1-[(4-methylphenyl)methyl]indol-2-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[(4-methylphenyl)methyl]indol-2-yl]-1,3,4-oxadiazole
PubChem CID40694204
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name2-[1-[(4-methylphenyl)methyl]indol-2-yl]-1,3,4-oxadiazole
SMILESCc1ccc(Cn2c(-c3nnco3)cc3ccccc32)cc1
InChIInChI=1S/C18H15N3O/c1-13-6-8-14(9-7-13)11-21-16-5-3-2-4-15(16)10-17(21)18-20-19-12-22-18/h2-10,12H,11H2,1H3
InChIKeyQTDHBASWDRXKSY-UHFFFAOYSA-N
XLogP4.05
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methylphenyl)methyl]indol-2-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[(4-methylphenyl)methyl]indol-2-yl]-1,3,4-oxadiazole (CID 40694204) is 2-[1-[(4-methylphenyl)methyl]indol-2-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[(4-methylphenyl)methyl]indol-2-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[(4-methylphenyl)methyl]indol-2-yl]-1,3,4-oxadiazole is Cc1ccc(Cn2c(-c3nnco3)cc3ccccc32)cc1.
What is the InChIKey of 2-[1-[(4-methylphenyl)methyl]indol-2-yl]-1,3,4-oxadiazole?
The InChIKey is QTDHBASWDRXKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O/c1-13-6-8-14(9-7-13)11-21-16-5-3-2-4-15(16)10-17(21)18-20-19-12-22-18/h2-10,12H,11H2,1H3.
What are the key properties of 2-[1-[(4-methylphenyl)methyl]indol-2-yl]-1,3,4-oxadiazole?
2-[1-[(4-methylphenyl)methyl]indol-2-yl]-1,3,4-oxadiazole has a molecular weight of 289.34 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methylphenyl)methyl]indol-2-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 40694204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).