methyl 4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate

C22H19F3N2O5S — CID 68676625

IUPACmethyl 4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate
SMILESCOC(=O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc2nc(C)oc2c1
InChIInChI=1S/C22H19F3N2O5S/c1-13-26-18-8-7-17(12-20(18)32-13)33(29,30)27-16(4-3-5-21(28)31-2)11-14-10-15(22(23,24)25)6-9-19(14)27/h6-12H,3-5H2,1-2H3
InChIKeyGYKBGLVXYFHANV-UHFFFAOYSA-N
MW480.46 g/mol
LogP4.84
Rot. Bonds6

About methyl 4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate

methyl 4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate (PubChem CID 68676625) has the molecular formula C22H19F3N2O5S and a molecular weight of 480.46 g/mol. Its IUPAC name is methyl 4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate
PubChem CID68676625
Molecular FormulaC22H19F3N2O5S
Molecular Weight480.46 g/mol
Exact Mass480.10
IUPAC Namemethyl 4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate
SMILESCOC(=O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc2nc(C)oc2c1
InChIInChI=1S/C22H19F3N2O5S/c1-13-26-18-8-7-17(12-20(18)32-13)33(29,30)27-16(4-3-5-21(28)31-2)11-14-10-15(22(23,24)25)6-9-19(14)27/h6-12H,3-5H2,1-2H3
InChIKeyGYKBGLVXYFHANV-UHFFFAOYSA-N
XLogP4.84
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate?
The IUPAC name of methyl 4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate (CID 68676625) is methyl 4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate.
What is the SMILES notation for methyl 4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate?
The canonical SMILES for methyl 4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate is COC(=O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc2nc(C)oc2c1.
What is the InChIKey of methyl 4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate?
The InChIKey is GYKBGLVXYFHANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O5S/c1-13-26-18-8-7-17(12-20(18)32-13)33(29,30)27-16(4-3-5-21(28)31-2)11-14-10-15(22(23,24)25)6-9-19(14)27/h6-12H,3-5H2,1-2H3.
What are the key properties of methyl 4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate?
methyl 4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate has a molecular weight of 480.46 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate is sourced from PubChem (CID 68676625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).