3-[6-[(6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-2-pyridinyl]-2H-1,2,4-oxadiazole-5-thione

C23H18N4O2S — CID 86703292

IUPAC3-[6-[(6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-2-pyridinyl]-2H-1,2,4-oxadiazole-5-thione
SMILESCOc1ccc2c(Cc3cccc(-c4nc(=S)o[nH]4)n3)c(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C23H18N4O2S/c1-28-16-10-11-17-18(21(25-20(17)13-16)14-6-3-2-4-7-14)12-15-8-5-9-19(24-15)22-26-23(30)29-27-22/h2-11,13,25H,12H2,1H3,(H,26,27,30)
InChIKeyVFRJTCXLQXHWBO-UHFFFAOYSA-N
MW414.49 g/mol
LogP5.54
Rot. Bonds5

About 3-[6-[(6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-2-pyridinyl]-2H-1,2,4-oxadiazole-5-thione

3-[6-[(6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-2-pyridinyl]-2H-1,2,4-oxadiazole-5-thione (PubChem CID 86703292) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 3-[6-[(6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-2-pyridinyl]-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

Compound Name3-[6-[(6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-2-pyridinyl]-2H-1,2,4-oxadiazole-5-thione
PubChem CID86703292
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name3-[6-[(6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-2-pyridinyl]-2H-1,2,4-oxadiazole-5-thione
SMILESCOc1ccc2c(Cc3cccc(-c4nc(=S)o[nH]4)n3)c(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C23H18N4O2S/c1-28-16-10-11-17-18(21(25-20(17)13-16)14-6-3-2-4-7-14)12-15-8-5-9-19(24-15)22-26-23(30)29-27-22/h2-11,13,25H,12H2,1H3,(H,26,27,30)
InChIKeyVFRJTCXLQXHWBO-UHFFFAOYSA-N
XLogP5.54
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-2-pyridinyl]-2H-1,2,4-oxadiazole-5-thione?
The IUPAC name of 3-[6-[(6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-2-pyridinyl]-2H-1,2,4-oxadiazole-5-thione (CID 86703292) is 3-[6-[(6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-2-pyridinyl]-2H-1,2,4-oxadiazole-5-thione.
What is the SMILES notation for 3-[6-[(6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-2-pyridinyl]-2H-1,2,4-oxadiazole-5-thione?
The canonical SMILES for 3-[6-[(6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-2-pyridinyl]-2H-1,2,4-oxadiazole-5-thione is COc1ccc2c(Cc3cccc(-c4nc(=S)o[nH]4)n3)c(-c3ccccc3)[nH]c2c1.
What is the InChIKey of 3-[6-[(6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-2-pyridinyl]-2H-1,2,4-oxadiazole-5-thione?
The InChIKey is VFRJTCXLQXHWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-28-16-10-11-17-18(21(25-20(17)13-16)14-6-3-2-4-7-14)12-15-8-5-9-19(24-15)22-26-23(30)29-27-22/h2-11,13,25H,12H2,1H3,(H,26,27,30).
What are the key properties of 3-[6-[(6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-2-pyridinyl]-2H-1,2,4-oxadiazole-5-thione?
3-[6-[(6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-2-pyridinyl]-2H-1,2,4-oxadiazole-5-thione has a molecular weight of 414.49 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-2-pyridinyl]-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 86703292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).