methyl 2-[5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]indol-1-yl]acetate

C22H17F3N2O4 — CID 20770835

IUPACmethyl 2-[5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]indol-1-yl]acetate
SMILESCOC(=O)Cn1ccc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc21
InChIInChI=1S/C22H17F3N2O4/c1-29-21(28)12-27-9-8-15-10-18(6-7-19(15)27)30-13-17-11-20(31-26-17)14-2-4-16(5-3-14)22(23,24)25/h2-11H,12-13H2,1H3
InChIKeySWEAILFZLFCOFC-UHFFFAOYSA-N
MW430.38 g/mol
LogP5.07
Rot. Bonds6

About methyl 2-[5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]indol-1-yl]acetate

methyl 2-[5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]indol-1-yl]acetate (PubChem CID 20770835) has the molecular formula C22H17F3N2O4 and a molecular weight of 430.38 g/mol. Its IUPAC name is methyl 2-[5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]indol-1-yl]acetate
PubChem CID20770835
Molecular FormulaC22H17F3N2O4
Molecular Weight430.38 g/mol
Exact Mass430.11
IUPAC Namemethyl 2-[5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]indol-1-yl]acetate
SMILESCOC(=O)Cn1ccc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc21
InChIInChI=1S/C22H17F3N2O4/c1-29-21(28)12-27-9-8-15-10-18(6-7-19(15)27)30-13-17-11-20(31-26-17)14-2-4-16(5-3-14)22(23,24)25/h2-11H,12-13H2,1H3
InChIKeySWEAILFZLFCOFC-UHFFFAOYSA-N
XLogP5.07
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.38
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]indol-1-yl]acetate?
The IUPAC name of methyl 2-[5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]indol-1-yl]acetate (CID 20770835) is methyl 2-[5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]indol-1-yl]acetate is COC(=O)Cn1ccc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc21.
What is the InChIKey of methyl 2-[5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]indol-1-yl]acetate?
The InChIKey is SWEAILFZLFCOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O4/c1-29-21(28)12-27-9-8-15-10-18(6-7-19(15)27)30-13-17-11-20(31-26-17)14-2-4-16(5-3-14)22(23,24)25/h2-11H,12-13H2,1H3.
What are the key properties of methyl 2-[5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]indol-1-yl]acetate?
methyl 2-[5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]indol-1-yl]acetate has a molecular weight of 430.38 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]indol-1-yl]acetate is sourced from PubChem (CID 20770835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).