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

C27H18F6N2O — CID 126495177

IUPAC2-[2-(1H-indol-3-yl)ethyl]-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole
SMILESFC(F)(F)c1ccccc1-c1nc(CCc2c[nH]c3ccccc23)oc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C27H18F6N2O/c28-26(29,30)20-10-4-1-8-18(20)24-25(19-9-2-5-11-21(19)27(31,32)33)36-23(35-24)14-13-16-15-34-22-12-6-3-7-17(16)22/h1-12,15,34H,13-14H2
InChIKeyJANZQGDRCTYYLF-UHFFFAOYSA-N
MW500.44 g/mol
LogP8.31
Rot. Bonds5

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

2-[2-(1H-indol-3-yl)ethyl]-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole (PubChem CID 126495177) has the molecular formula C27H18F6N2O and a molecular weight of 500.44 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)ethyl]-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)ethyl]-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole
PubChem CID126495177
Molecular FormulaC27H18F6N2O
Molecular Weight500.44 g/mol
Exact Mass500.13
IUPAC Name2-[2-(1H-indol-3-yl)ethyl]-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole
SMILESFC(F)(F)c1ccccc1-c1nc(CCc2c[nH]c3ccccc23)oc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C27H18F6N2O/c28-26(29,30)20-10-4-1-8-18(20)24-25(19-9-2-5-11-21(19)27(31,32)33)36-23(35-24)14-13-16-15-34-22-12-6-3-7-17(16)22/h1-12,15,34H,13-14H2
InChIKeyJANZQGDRCTYYLF-UHFFFAOYSA-N
XLogP8.31
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.44
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)ethyl]-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole?
The IUPAC name of 2-[2-(1H-indol-3-yl)ethyl]-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole (CID 126495177) is 2-[2-(1H-indol-3-yl)ethyl]-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)ethyl]-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole?
The canonical SMILES for 2-[2-(1H-indol-3-yl)ethyl]-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole is FC(F)(F)c1ccccc1-c1nc(CCc2c[nH]c3ccccc23)oc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[2-(1H-indol-3-yl)ethyl]-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole?
The InChIKey is JANZQGDRCTYYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F6N2O/c28-26(29,30)20-10-4-1-8-18(20)24-25(19-9-2-5-11-21(19)27(31,32)33)36-23(35-24)14-13-16-15-34-22-12-6-3-7-17(16)22/h1-12,15,34H,13-14H2.
What are the key properties of 2-[2-(1H-indol-3-yl)ethyl]-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole?
2-[2-(1H-indol-3-yl)ethyl]-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole has a molecular weight of 500.44 g/mol, XLogP of 8.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-3-yl)ethyl]-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole is sourced from PubChem (CID 126495177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).