4-[[1-[3-(triazol-1-yl)propyl]indol-5-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole

C26H22F3N5O2 — CID 139970307

IUPAC4-[[1-[3-(triazol-1-yl)propyl]indol-5-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
SMILESFC(F)(F)c1ccc(/C=C/c2nc(COc3ccc4c(ccn4CCCn4ccnn4)c3)co2)cc1
InChIInChI=1S/C26H22F3N5O2/c27-26(28,29)21-5-2-19(3-6-21)4-9-25-31-22(18-36-25)17-35-23-7-8-24-20(16-23)10-14-33(24)12-1-13-34-15-11-30-32-34/h2-11,14-16,18H,1,12-13,17H2/b9-4+
InChIKeyUQJKOTYXBGHAMI-RUDMXATFSA-N
MW493.49 g/mol
LogP6.08
Rot. Bonds9

About 4-[[1-[3-(triazol-1-yl)propyl]indol-5-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole

4-[[1-[3-(triazol-1-yl)propyl]indol-5-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole (PubChem CID 139970307) has the molecular formula C26H22F3N5O2 and a molecular weight of 493.49 g/mol. Its IUPAC name is 4-[[1-[3-(triazol-1-yl)propyl]indol-5-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[[1-[3-(triazol-1-yl)propyl]indol-5-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
PubChem CID139970307
Molecular FormulaC26H22F3N5O2
Molecular Weight493.49 g/mol
Exact Mass493.17
IUPAC Name4-[[1-[3-(triazol-1-yl)propyl]indol-5-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
SMILESFC(F)(F)c1ccc(/C=C/c2nc(COc3ccc4c(ccn4CCCn4ccnn4)c3)co2)cc1
InChIInChI=1S/C26H22F3N5O2/c27-26(28,29)21-5-2-19(3-6-21)4-9-25-31-22(18-36-25)17-35-23-7-8-24-20(16-23)10-14-33(24)12-1-13-34-15-11-30-32-34/h2-11,14-16,18H,1,12-13,17H2/b9-4+
InChIKeyUQJKOTYXBGHAMI-RUDMXATFSA-N
XLogP6.08
TPSA70.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-(triazol-1-yl)propyl]indol-5-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?
The IUPAC name of 4-[[1-[3-(triazol-1-yl)propyl]indol-5-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole (CID 139970307) is 4-[[1-[3-(triazol-1-yl)propyl]indol-5-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole.
What is the SMILES notation for 4-[[1-[3-(triazol-1-yl)propyl]indol-5-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?
The canonical SMILES for 4-[[1-[3-(triazol-1-yl)propyl]indol-5-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole is FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc4c(ccn4CCCn4ccnn4)c3)co2)cc1.
What is the InChIKey of 4-[[1-[3-(triazol-1-yl)propyl]indol-5-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?
The InChIKey is UQJKOTYXBGHAMI-RUDMXATFSA-N. The full InChI is InChI=1S/C26H22F3N5O2/c27-26(28,29)21-5-2-19(3-6-21)4-9-25-31-22(18-36-25)17-35-23-7-8-24-20(16-23)10-14-33(24)12-1-13-34-15-11-30-32-34/h2-11,14-16,18H,1,12-13,17H2/b9-4+.
What are the key properties of 4-[[1-[3-(triazol-1-yl)propyl]indol-5-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?
4-[[1-[3-(triazol-1-yl)propyl]indol-5-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole has a molecular weight of 493.49 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-(triazol-1-yl)propyl]indol-5-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole is sourced from PubChem (CID 139970307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).