3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-5-propan-2-yl-1,2,4-oxadiazole

C16H17FN4O — CID 135110530

IUPAC3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(N2CCc3[nH]c4ccc(F)cc4c3C2)no1
InChIInChI=1S/C16H17FN4O/c1-9(2)15-19-16(20-22-15)21-6-5-14-12(8-21)11-7-10(17)3-4-13(11)18-14/h3-4,7,9,18H,5-6,8H2,1-2H3
InChIKeyFXLRDRHLEZBTPQ-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.38
Rot. Bonds2

About 3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-5-propan-2-yl-1,2,4-oxadiazole

3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-5-propan-2-yl-1,2,4-oxadiazole (PubChem CID 135110530) has the molecular formula C16H17FN4O and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-5-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-5-propan-2-yl-1,2,4-oxadiazole
PubChem CID135110530
Molecular FormulaC16H17FN4O
Molecular Weight300.34 g/mol
Exact Mass300.14
IUPAC Name3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(N2CCc3[nH]c4ccc(F)cc4c3C2)no1
InChIInChI=1S/C16H17FN4O/c1-9(2)15-19-16(20-22-15)21-6-5-14-12(8-21)11-7-10(17)3-4-13(11)18-14/h3-4,7,9,18H,5-6,8H2,1-2H3
InChIKeyFXLRDRHLEZBTPQ-UHFFFAOYSA-N
XLogP3.38
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of 3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-5-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-5-propan-2-yl-1,2,4-oxadiazole (CID 135110530) is 3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-5-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-5-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-5-propan-2-yl-1,2,4-oxadiazole is CC(C)c1nc(N2CCc3[nH]c4ccc(F)cc4c3C2)no1.
What is the InChIKey of 3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-5-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is FXLRDRHLEZBTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O/c1-9(2)15-19-16(20-22-15)21-6-5-14-12(8-21)11-7-10(17)3-4-13(11)18-14/h3-4,7,9,18H,5-6,8H2,1-2H3.
What are the key properties of 3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-5-propan-2-yl-1,2,4-oxadiazole?
3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-5-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 300.34 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-5-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 135110530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).