2-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,2,4-oxadiazole

C20H17ClF3N3O2 — CID 141441283

IUPAC2-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,2,4-oxadiazole
SMILESFC(F)(F)Oc1ccc(CC2=NCN(CCc3c[nH]c4ccc(Cl)cc34)O2)cc1
InChIInChI=1S/C20H17ClF3N3O2/c21-15-3-6-18-17(10-15)14(11-25-18)7-8-27-12-26-19(29-27)9-13-1-4-16(5-2-13)28-20(22,23)24/h1-6,10-11,25H,7-9,12H2
InChIKeyQFVVEVUADOLASN-UHFFFAOYSA-N
MW423.82 g/mol
LogP5.11
Rot. Bonds6

About 2-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,2,4-oxadiazole

2-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,2,4-oxadiazole (PubChem CID 141441283) has the molecular formula C20H17ClF3N3O2 and a molecular weight of 423.82 g/mol. Its IUPAC name is 2-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,2,4-oxadiazole.

Molecular Properties

Compound Name2-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,2,4-oxadiazole
PubChem CID141441283
Molecular FormulaC20H17ClF3N3O2
Molecular Weight423.82 g/mol
Exact Mass423.10
IUPAC Name2-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,2,4-oxadiazole
SMILESFC(F)(F)Oc1ccc(CC2=NCN(CCc3c[nH]c4ccc(Cl)cc34)O2)cc1
InChIInChI=1S/C20H17ClF3N3O2/c21-15-3-6-18-17(10-15)14(11-25-18)7-8-27-12-26-19(29-27)9-13-1-4-16(5-2-13)28-20(22,23)24/h1-6,10-11,25H,7-9,12H2
InChIKeyQFVVEVUADOLASN-UHFFFAOYSA-N
XLogP5.11
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.82
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,2,4-oxadiazole?
The IUPAC name of 2-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,2,4-oxadiazole (CID 141441283) is 2-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,2,4-oxadiazole.
What is the SMILES notation for 2-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,2,4-oxadiazole?
The canonical SMILES for 2-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,2,4-oxadiazole is FC(F)(F)Oc1ccc(CC2=NCN(CCc3c[nH]c4ccc(Cl)cc34)O2)cc1.
What is the InChIKey of 2-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,2,4-oxadiazole?
The InChIKey is QFVVEVUADOLASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2/c21-15-3-6-18-17(10-15)14(11-25-18)7-8-27-12-26-19(29-27)9-13-1-4-16(5-2-13)28-20(22,23)24/h1-6,10-11,25H,7-9,12H2.
What are the key properties of 2-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,2,4-oxadiazole?
2-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,2,4-oxadiazole has a molecular weight of 423.82 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,2,4-oxadiazole is sourced from PubChem (CID 141441283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).