methyl 3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoate

C21H17F3N2O5S — CID 68677874

IUPACmethyl 3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoate
SMILESCOC(=O)CCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc2nc(C)oc2c1
InChIInChI=1S/C21H17F3N2O5S/c1-12-25-17-6-5-16(11-19(17)31-12)32(28,29)26-15(4-8-20(27)30-2)10-13-9-14(21(22,23)24)3-7-18(13)26/h3,5-7,9-11H,4,8H2,1-2H3
InChIKeyHQOPWNSYARZJSJ-UHFFFAOYSA-N
MW466.44 g/mol
LogP4.45
Rot. Bonds5

About methyl 3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoate

methyl 3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoate (PubChem CID 68677874) has the molecular formula C21H17F3N2O5S and a molecular weight of 466.44 g/mol. Its IUPAC name is methyl 3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoate
PubChem CID68677874
Molecular FormulaC21H17F3N2O5S
Molecular Weight466.44 g/mol
Exact Mass466.08
IUPAC Namemethyl 3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoate
SMILESCOC(=O)CCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc2nc(C)oc2c1
InChIInChI=1S/C21H17F3N2O5S/c1-12-25-17-6-5-16(11-19(17)31-12)32(28,29)26-15(4-8-20(27)30-2)10-13-9-14(21(22,23)24)3-7-18(13)26/h3,5-7,9-11H,4,8H2,1-2H3
InChIKeyHQOPWNSYARZJSJ-UHFFFAOYSA-N
XLogP4.45
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoate?
The IUPAC name of methyl 3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoate (CID 68677874) is methyl 3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoate?
The canonical SMILES for methyl 3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoate is COC(=O)CCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc2nc(C)oc2c1.
What is the InChIKey of methyl 3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoate?
The InChIKey is HQOPWNSYARZJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O5S/c1-12-25-17-6-5-16(11-19(17)31-12)32(28,29)26-15(4-8-20(27)30-2)10-13-9-14(21(22,23)24)3-7-18(13)26/h3,5-7,9-11H,4,8H2,1-2H3.
What are the key properties of methyl 3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoate?
methyl 3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoate has a molecular weight of 466.44 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoate is sourced from PubChem (CID 68677874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).