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

C21H17F3N2O5S — CID 68676877

IUPAC4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid
SMILESCc1nc2ccc(S(=O)(=O)n3c(CCCC(=O)O)cc4cc(C(F)(F)F)ccc43)cc2o1
InChIInChI=1S/C21H17F3N2O5S/c1-12-25-17-7-6-16(11-19(17)31-12)32(29,30)26-15(3-2-4-20(27)28)10-13-9-14(21(22,23)24)5-8-18(13)26/h5-11H,2-4H2,1H3,(H,27,28)
InChIKeyZKGKWPAOKAXSPU-UHFFFAOYSA-N
MW466.44 g/mol
LogP4.75
Rot. Bonds6

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

4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid (PubChem CID 68676877) has the molecular formula C21H17F3N2O5S and a molecular weight of 466.44 g/mol. Its IUPAC name is 4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid
PubChem CID68676877
Molecular FormulaC21H17F3N2O5S
Molecular Weight466.44 g/mol
Exact Mass466.08
IUPAC Name4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid
SMILESCc1nc2ccc(S(=O)(=O)n3c(CCCC(=O)O)cc4cc(C(F)(F)F)ccc43)cc2o1
InChIInChI=1S/C21H17F3N2O5S/c1-12-25-17-7-6-16(11-19(17)31-12)32(29,30)26-15(3-2-4-20(27)28)10-13-9-14(21(22,23)24)5-8-18(13)26/h5-11H,2-4H2,1H3,(H,27,28)
InChIKeyZKGKWPAOKAXSPU-UHFFFAOYSA-N
XLogP4.75
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid?
The IUPAC name of 4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid (CID 68676877) is 4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid.
What is the SMILES notation for 4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid?
The canonical SMILES for 4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid is Cc1nc2ccc(S(=O)(=O)n3c(CCCC(=O)O)cc4cc(C(F)(F)F)ccc43)cc2o1.
What is the InChIKey of 4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid?
The InChIKey is ZKGKWPAOKAXSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O5S/c1-12-25-17-7-6-16(11-19(17)31-12)32(29,30)26-15(3-2-4-20(27)28)10-13-9-14(21(22,23)24)5-8-18(13)26/h5-11H,2-4H2,1H3,(H,27,28).
What are the key properties of 4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid?
4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid has a molecular weight of 466.44 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid is sourced from PubChem (CID 68676877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).