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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Related Compounds

(2R)-1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 10218825
6-[6-sulfo-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]hexanoic acid
CID 24993403
3-(5-carboxypentyl)-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonate
CID 59147942
Methyl 5-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]pent-4-ynoate
CID 68676394
Methyl 4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate
CID 68676625
4-[1-[(2-Methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid
CID 68676877
Methyl 6-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]hex-5-ynoate
CID 68677816
Methyl 3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoate
CID 68677874
4-[[1-(1-Benzofuran-2-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
CID 70663011
3-(5-Carboxypentyl)-2-[3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonate
CID 72528552
6-[6-Sulfo-2-[3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]hexanoic acid
CID 72528553
1-[4-[[2-[3,5-Bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 87400827

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).