2-[4-chloro-5-hydroxy-2-methyl-1-[5-(trifluoromethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid

C17H11ClF3NO5S — CID 67244110

IUPAC2-[4-chloro-5-hydroxy-2-methyl-1-[5-(trifluoromethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2c(Cl)c(O)ccc2n1C(=O)c1csc(OC(F)(F)F)c1
InChIInChI=1S/C17H11ClF3NO5S/c1-7-9(5-12(24)25)14-10(2-3-11(23)15(14)18)22(7)16(26)8-4-13(28-6-8)27-17(19,20)21/h2-4,6,23H,5H2,1H3,(H,24,25)
InChIKeyPOLWGDGFGNBHCA-UHFFFAOYSA-N
MW433.79 g/mol
LogP4.58
Rot. Bonds4

About 2-[4-chloro-5-hydroxy-2-methyl-1-[5-(trifluoromethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid

2-[4-chloro-5-hydroxy-2-methyl-1-[5-(trifluoromethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid (PubChem CID 67244110) has the molecular formula C17H11ClF3NO5S and a molecular weight of 433.79 g/mol. Its IUPAC name is 2-[4-chloro-5-hydroxy-2-methyl-1-[5-(trifluoromethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-5-hydroxy-2-methyl-1-[5-(trifluoromethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid
PubChem CID67244110
Molecular FormulaC17H11ClF3NO5S
Molecular Weight433.79 g/mol
Exact Mass433.00
IUPAC Name2-[4-chloro-5-hydroxy-2-methyl-1-[5-(trifluoromethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2c(Cl)c(O)ccc2n1C(=O)c1csc(OC(F)(F)F)c1
InChIInChI=1S/C17H11ClF3NO5S/c1-7-9(5-12(24)25)14-10(2-3-11(23)15(14)18)22(7)16(26)8-4-13(28-6-8)27-17(19,20)21/h2-4,6,23H,5H2,1H3,(H,24,25)
InChIKeyPOLWGDGFGNBHCA-UHFFFAOYSA-N
XLogP4.58
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.79
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-hydroxy-2-methyl-1-[5-(trifluoromethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[4-chloro-5-hydroxy-2-methyl-1-[5-(trifluoromethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid (CID 67244110) is 2-[4-chloro-5-hydroxy-2-methyl-1-[5-(trifluoromethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-5-hydroxy-2-methyl-1-[5-(trifluoromethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-5-hydroxy-2-methyl-1-[5-(trifluoromethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid is Cc1c(CC(=O)O)c2c(Cl)c(O)ccc2n1C(=O)c1csc(OC(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-5-hydroxy-2-methyl-1-[5-(trifluoromethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid?
The InChIKey is POLWGDGFGNBHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3NO5S/c1-7-9(5-12(24)25)14-10(2-3-11(23)15(14)18)22(7)16(26)8-4-13(28-6-8)27-17(19,20)21/h2-4,6,23H,5H2,1H3,(H,24,25).
What are the key properties of 2-[4-chloro-5-hydroxy-2-methyl-1-[5-(trifluoromethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid?
2-[4-chloro-5-hydroxy-2-methyl-1-[5-(trifluoromethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid has a molecular weight of 433.79 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-hydroxy-2-methyl-1-[5-(trifluoromethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid is sourced from PubChem (CID 67244110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).