5-[3-(3-fluorophenyl)-1,9-dimethyl-2H-pyrido[2,3-b]indol-6-yl]-1,2,4-oxadiazol-3-amine

C21H18FN5O — CID 67011477

IUPAC5-[3-(3-fluorophenyl)-1,9-dimethyl-2H-pyrido[2,3-b]indol-6-yl]-1,2,4-oxadiazol-3-amine
SMILESCN1CC(c2cccc(F)c2)=Cc2c1n(C)c1ccc(-c3nc(N)no3)cc21
InChIInChI=1S/C21H18FN5O/c1-26-11-14(12-4-3-5-15(22)8-12)10-17-16-9-13(19-24-21(23)25-28-19)6-7-18(16)27(2)20(17)26/h3-10H,11H2,1-2H3,(H2,23,25)
InChIKeyVUBTZAKKJBWBBG-UHFFFAOYSA-N
MW375.41 g/mol
LogP3.94
Rot. Bonds2

About 5-[3-(3-fluorophenyl)-1,9-dimethyl-2H-pyrido[2,3-b]indol-6-yl]-1,2,4-oxadiazol-3-amine

5-[3-(3-fluorophenyl)-1,9-dimethyl-2H-pyrido[2,3-b]indol-6-yl]-1,2,4-oxadiazol-3-amine (PubChem CID 67011477) has the molecular formula C21H18FN5O and a molecular weight of 375.41 g/mol. Its IUPAC name is 5-[3-(3-fluorophenyl)-1,9-dimethyl-2H-pyrido[2,3-b]indol-6-yl]-1,2,4-oxadiazol-3-amine.

Molecular Properties

Compound Name5-[3-(3-fluorophenyl)-1,9-dimethyl-2H-pyrido[2,3-b]indol-6-yl]-1,2,4-oxadiazol-3-amine
PubChem CID67011477
Molecular FormulaC21H18FN5O
Molecular Weight375.41 g/mol
Exact Mass375.15
IUPAC Name5-[3-(3-fluorophenyl)-1,9-dimethyl-2H-pyrido[2,3-b]indol-6-yl]-1,2,4-oxadiazol-3-amine
SMILESCN1CC(c2cccc(F)c2)=Cc2c1n(C)c1ccc(-c3nc(N)no3)cc21
InChIInChI=1S/C21H18FN5O/c1-26-11-14(12-4-3-5-15(22)8-12)10-17-16-9-13(19-24-21(23)25-28-19)6-7-18(16)27(2)20(17)26/h3-10H,11H2,1-2H3,(H2,23,25)
InChIKeyVUBTZAKKJBWBBG-UHFFFAOYSA-N
XLogP3.94
TPSA73.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-fluorophenyl)-1,9-dimethyl-2H-pyrido[2,3-b]indol-6-yl]-1,2,4-oxadiazol-3-amine?
The IUPAC name of 5-[3-(3-fluorophenyl)-1,9-dimethyl-2H-pyrido[2,3-b]indol-6-yl]-1,2,4-oxadiazol-3-amine (CID 67011477) is 5-[3-(3-fluorophenyl)-1,9-dimethyl-2H-pyrido[2,3-b]indol-6-yl]-1,2,4-oxadiazol-3-amine.
What is the SMILES notation for 5-[3-(3-fluorophenyl)-1,9-dimethyl-2H-pyrido[2,3-b]indol-6-yl]-1,2,4-oxadiazol-3-amine?
The canonical SMILES for 5-[3-(3-fluorophenyl)-1,9-dimethyl-2H-pyrido[2,3-b]indol-6-yl]-1,2,4-oxadiazol-3-amine is CN1CC(c2cccc(F)c2)=Cc2c1n(C)c1ccc(-c3nc(N)no3)cc21.
What is the InChIKey of 5-[3-(3-fluorophenyl)-1,9-dimethyl-2H-pyrido[2,3-b]indol-6-yl]-1,2,4-oxadiazol-3-amine?
The InChIKey is VUBTZAKKJBWBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O/c1-26-11-14(12-4-3-5-15(22)8-12)10-17-16-9-13(19-24-21(23)25-28-19)6-7-18(16)27(2)20(17)26/h3-10H,11H2,1-2H3,(H2,23,25).
What are the key properties of 5-[3-(3-fluorophenyl)-1,9-dimethyl-2H-pyrido[2,3-b]indol-6-yl]-1,2,4-oxadiazol-3-amine?
5-[3-(3-fluorophenyl)-1,9-dimethyl-2H-pyrido[2,3-b]indol-6-yl]-1,2,4-oxadiazol-3-amine has a molecular weight of 375.41 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-fluorophenyl)-1,9-dimethyl-2H-pyrido[2,3-b]indol-6-yl]-1,2,4-oxadiazol-3-amine is sourced from PubChem (CID 67011477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).