1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]urea

C21H19ClFN5O2 — CID 86953544

IUPAC1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]urea
SMILESO=C(NCCc1nc(-c2cccc(Cl)c2)no1)NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C21H19ClFN5O2/c22-15-3-1-2-13(10-15)20-27-19(30-28-20)7-9-25-21(29)24-8-6-14-12-26-18-11-16(23)4-5-17(14)18/h1-5,10-12,26H,6-9H2,(H2,24,25,29)
InChIKeyJJKVQOMADAWADB-UHFFFAOYSA-N
MW427.87 g/mol
LogP4.09
Rot. Bonds7

About 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]urea

1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]urea (PubChem CID 86953544) has the molecular formula C21H19ClFN5O2 and a molecular weight of 427.87 g/mol. Its IUPAC name is 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]urea
PubChem CID86953544
Molecular FormulaC21H19ClFN5O2
Molecular Weight427.87 g/mol
Exact Mass427.12
IUPAC Name1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]urea
SMILESO=C(NCCc1nc(-c2cccc(Cl)c2)no1)NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C21H19ClFN5O2/c22-15-3-1-2-13(10-15)20-27-19(30-28-20)7-9-25-21(29)24-8-6-14-12-26-18-11-16(23)4-5-17(14)18/h1-5,10-12,26H,6-9H2,(H2,24,25,29)
InChIKeyJJKVQOMADAWADB-UHFFFAOYSA-N
XLogP4.09
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]urea?
The IUPAC name of 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]urea (CID 86953544) is 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]urea?
The canonical SMILES for 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]urea is O=C(NCCc1nc(-c2cccc(Cl)c2)no1)NCCc1c[nH]c2cc(F)ccc12.
What is the InChIKey of 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]urea?
The InChIKey is JJKVQOMADAWADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O2/c22-15-3-1-2-13(10-15)20-27-19(30-28-20)7-9-25-21(29)24-8-6-14-12-26-18-11-16(23)4-5-17(14)18/h1-5,10-12,26H,6-9H2,(H2,24,25,29).
What are the key properties of 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]urea?
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]urea has a molecular weight of 427.87 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]urea is sourced from PubChem (CID 86953544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).