2-(1H-indol-3-ylmethyl)-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazole

C26H16F6N2O — CID 126494892

IUPAC2-(1H-indol-3-ylmethyl)-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazole
SMILESFC(F)(F)c1ccc(-c2nc(Cc3c[nH]c4ccccc34)oc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H16F6N2O/c27-25(28,29)18-9-5-15(6-10-18)23-24(16-7-11-19(12-8-16)26(30,31)32)35-22(34-23)13-17-14-33-21-4-2-1-3-20(17)21/h1-12,14,33H,13H2
InChIKeyVIACTWLCWVKJJA-UHFFFAOYSA-N
MW486.42 g/mol
LogP8.12
Rot. Bonds4

About 2-(1H-indol-3-ylmethyl)-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazole

2-(1H-indol-3-ylmethyl)-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazole (PubChem CID 126494892) has the molecular formula C26H16F6N2O and a molecular weight of 486.42 g/mol. Its IUPAC name is 2-(1H-indol-3-ylmethyl)-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(1H-indol-3-ylmethyl)-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazole
PubChem CID126494892
Molecular FormulaC26H16F6N2O
Molecular Weight486.42 g/mol
Exact Mass486.12
IUPAC Name2-(1H-indol-3-ylmethyl)-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazole
SMILESFC(F)(F)c1ccc(-c2nc(Cc3c[nH]c4ccccc34)oc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H16F6N2O/c27-25(28,29)18-9-5-15(6-10-18)23-24(16-7-11-19(12-8-16)26(30,31)32)35-22(34-23)13-17-14-33-21-4-2-1-3-20(17)21/h1-12,14,33H,13H2
InChIKeyVIACTWLCWVKJJA-UHFFFAOYSA-N
XLogP8.12
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.42
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylmethyl)-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazole?
The IUPAC name of 2-(1H-indol-3-ylmethyl)-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazole (CID 126494892) is 2-(1H-indol-3-ylmethyl)-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazole.
What is the SMILES notation for 2-(1H-indol-3-ylmethyl)-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazole?
The canonical SMILES for 2-(1H-indol-3-ylmethyl)-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazole is FC(F)(F)c1ccc(-c2nc(Cc3c[nH]c4ccccc34)oc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-(1H-indol-3-ylmethyl)-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazole?
The InChIKey is VIACTWLCWVKJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F6N2O/c27-25(28,29)18-9-5-15(6-10-18)23-24(16-7-11-19(12-8-16)26(30,31)32)35-22(34-23)13-17-14-33-21-4-2-1-3-20(17)21/h1-12,14,33H,13H2.
What are the key properties of 2-(1H-indol-3-ylmethyl)-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazole?
2-(1H-indol-3-ylmethyl)-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazole has a molecular weight of 486.42 g/mol, XLogP of 8.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-ylmethyl)-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazole is sourced from PubChem (CID 126494892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).