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

C28H20F6N2O — CID 126495260

IUPAC2-[3-(1H-indol-3-yl)propyl]-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole
SMILESFC(F)(F)c1ccccc1-c1nc(CCCc2c[nH]c3ccccc23)oc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C28H20F6N2O/c29-27(30,31)21-12-4-1-10-19(21)25-26(20-11-2-5-13-22(20)28(32,33)34)37-24(36-25)15-7-8-17-16-35-23-14-6-3-9-18(17)23/h1-6,9-14,16,35H,7-8,15H2
InChIKeyZZLSRZCBFZYRDN-UHFFFAOYSA-N
MW514.47 g/mol
LogP8.70
Rot. Bonds6

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

2-[3-(1H-indol-3-yl)propyl]-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole (PubChem CID 126495260) has the molecular formula C28H20F6N2O and a molecular weight of 514.47 g/mol. Its IUPAC name is 2-[3-(1H-indol-3-yl)propyl]-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[3-(1H-indol-3-yl)propyl]-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole
PubChem CID126495260
Molecular FormulaC28H20F6N2O
Molecular Weight514.47 g/mol
Exact Mass514.15
IUPAC Name2-[3-(1H-indol-3-yl)propyl]-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole
SMILESFC(F)(F)c1ccccc1-c1nc(CCCc2c[nH]c3ccccc23)oc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C28H20F6N2O/c29-27(30,31)21-12-4-1-10-19(21)25-26(20-11-2-5-13-22(20)28(32,33)34)37-24(36-25)15-7-8-17-16-35-23-14-6-3-9-18(17)23/h1-6,9-14,16,35H,7-8,15H2
InChIKeyZZLSRZCBFZYRDN-UHFFFAOYSA-N
XLogP8.70
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.47
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-indol-3-yl)propyl]-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole?
The IUPAC name of 2-[3-(1H-indol-3-yl)propyl]-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole (CID 126495260) is 2-[3-(1H-indol-3-yl)propyl]-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole.
What is the SMILES notation for 2-[3-(1H-indol-3-yl)propyl]-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole?
The canonical SMILES for 2-[3-(1H-indol-3-yl)propyl]-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole is FC(F)(F)c1ccccc1-c1nc(CCCc2c[nH]c3ccccc23)oc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[3-(1H-indol-3-yl)propyl]-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole?
The InChIKey is ZZLSRZCBFZYRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F6N2O/c29-27(30,31)21-12-4-1-10-19(21)25-26(20-11-2-5-13-22(20)28(32,33)34)37-24(36-25)15-7-8-17-16-35-23-14-6-3-9-18(17)23/h1-6,9-14,16,35H,7-8,15H2.
What are the key properties of 2-[3-(1H-indol-3-yl)propyl]-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole?
2-[3-(1H-indol-3-yl)propyl]-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole has a molecular weight of 514.47 g/mol, XLogP of 8.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-indol-3-yl)propyl]-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole is sourced from PubChem (CID 126495260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).