methyl 2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetate

C25H19FN2O3S — CID 20770834

IUPACmethyl 2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1ccc2cc(SCc3ccc4oc(-c5cccc(F)c5)nc4c3)ccc21
InChIInChI=1S/C25H19FN2O3S/c1-30-24(29)14-28-10-9-17-13-20(6-7-22(17)28)32-15-16-5-8-23-21(11-16)27-25(31-23)18-3-2-4-19(26)12-18/h2-13H,14-15H2,1H3
InChIKeyDRSAZHIVGRHTOJ-UHFFFAOYSA-N
MW446.50 g/mol
LogP6.05
Rot. Bonds6

About methyl 2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetate

methyl 2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetate (PubChem CID 20770834) has the molecular formula C25H19FN2O3S and a molecular weight of 446.50 g/mol. Its IUPAC name is methyl 2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetate
PubChem CID20770834
Molecular FormulaC25H19FN2O3S
Molecular Weight446.50 g/mol
Exact Mass446.11
IUPAC Namemethyl 2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1ccc2cc(SCc3ccc4oc(-c5cccc(F)c5)nc4c3)ccc21
InChIInChI=1S/C25H19FN2O3S/c1-30-24(29)14-28-10-9-17-13-20(6-7-22(17)28)32-15-16-5-8-23-21(11-16)27-25(31-23)18-3-2-4-19(26)12-18/h2-13H,14-15H2,1H3
InChIKeyDRSAZHIVGRHTOJ-UHFFFAOYSA-N
XLogP6.05
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetate (CID 20770834) is methyl 2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetate is COC(=O)Cn1ccc2cc(SCc3ccc4oc(-c5cccc(F)c5)nc4c3)ccc21.
What is the InChIKey of methyl 2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetate?
The InChIKey is DRSAZHIVGRHTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O3S/c1-30-24(29)14-28-10-9-17-13-20(6-7-22(17)28)32-15-16-5-8-23-21(11-16)27-25(31-23)18-3-2-4-19(26)12-18/h2-13H,14-15H2,1H3.
What are the key properties of methyl 2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetate?
methyl 2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetate has a molecular weight of 446.50 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetate is sourced from PubChem (CID 20770834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).