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

C20H15F3N2O5S — CID 141164528

IUPAC3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoic acid
SMILESCc1nc2ccc(S(=O)(=O)n3c(CCC(=O)O)cc4cc(C(F)(F)F)ccc43)cc2o1
InChIInChI=1S/C20H15F3N2O5S/c1-11-24-16-5-4-15(10-18(16)30-11)31(28,29)25-14(3-7-19(26)27)9-12-8-13(20(21,22)23)2-6-17(12)25/h2,4-6,8-10H,3,7H2,1H3,(H,26,27)
InChIKeyARZDXADQNWVBLS-UHFFFAOYSA-N
MW452.41 g/mol
LogP4.36
Rot. Bonds5

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

3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoic acid (PubChem CID 141164528) has the molecular formula C20H15F3N2O5S and a molecular weight of 452.41 g/mol. Its IUPAC name is 3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoic acid
PubChem CID141164528
Molecular FormulaC20H15F3N2O5S
Molecular Weight452.41 g/mol
Exact Mass452.07
IUPAC Name3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoic acid
SMILESCc1nc2ccc(S(=O)(=O)n3c(CCC(=O)O)cc4cc(C(F)(F)F)ccc43)cc2o1
InChIInChI=1S/C20H15F3N2O5S/c1-11-24-16-5-4-15(10-18(16)30-11)31(28,29)25-14(3-7-19(26)27)9-12-8-13(20(21,22)23)2-6-17(12)25/h2,4-6,8-10H,3,7H2,1H3,(H,26,27)
InChIKeyARZDXADQNWVBLS-UHFFFAOYSA-N
XLogP4.36
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoic acid (CID 141164528) is 3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoic acid is Cc1nc2ccc(S(=O)(=O)n3c(CCC(=O)O)cc4cc(C(F)(F)F)ccc43)cc2o1.
What is the InChIKey of 3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoic acid?
The InChIKey is ARZDXADQNWVBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O5S/c1-11-24-16-5-4-15(10-18(16)30-11)31(28,29)25-14(3-7-19(26)27)9-12-8-13(20(21,22)23)2-6-17(12)25/h2,4-6,8-10H,3,7H2,1H3,(H,26,27).
What are the key properties of 3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoic acid?
3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoic acid has a molecular weight of 452.41 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoic acid is sourced from PubChem (CID 141164528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).