2-[2-(1H-indol-3-yl)ethylsulfanyl]-5-(trifluoromethyl)benzoic acid

C18H14F3NO2S — CID 171034155

IUPAC2-[2-(1H-indol-3-yl)ethylsulfanyl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1SCCc1c[nH]c2ccccc12
InChIInChI=1S/C18H14F3NO2S/c19-18(20,21)12-5-6-16(14(9-12)17(23)24)25-8-7-11-10-22-15-4-2-1-3-13(11)15/h1-6,9-10,22H,7-8H2,(H,23,24)
InChIKeyGCLYNSCFEYQHNZ-UHFFFAOYSA-N
MW365.38 g/mol
LogP5.22
Rot. Bonds5

About 2-[2-(1H-indol-3-yl)ethylsulfanyl]-5-(trifluoromethyl)benzoic acid

2-[2-(1H-indol-3-yl)ethylsulfanyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 171034155) has the molecular formula C18H14F3NO2S and a molecular weight of 365.38 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)ethylsulfanyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)ethylsulfanyl]-5-(trifluoromethyl)benzoic acid
PubChem CID171034155
Molecular FormulaC18H14F3NO2S
Molecular Weight365.38 g/mol
Exact Mass365.07
IUPAC Name2-[2-(1H-indol-3-yl)ethylsulfanyl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1SCCc1c[nH]c2ccccc12
InChIInChI=1S/C18H14F3NO2S/c19-18(20,21)12-5-6-16(14(9-12)17(23)24)25-8-7-11-10-22-15-4-2-1-3-13(11)15/h1-6,9-10,22H,7-8H2,(H,23,24)
InChIKeyGCLYNSCFEYQHNZ-UHFFFAOYSA-N
XLogP5.22
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.38
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)ethylsulfanyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[2-(1H-indol-3-yl)ethylsulfanyl]-5-(trifluoromethyl)benzoic acid (CID 171034155) is 2-[2-(1H-indol-3-yl)ethylsulfanyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)ethylsulfanyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[2-(1H-indol-3-yl)ethylsulfanyl]-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)ccc1SCCc1c[nH]c2ccccc12.
What is the InChIKey of 2-[2-(1H-indol-3-yl)ethylsulfanyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is GCLYNSCFEYQHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO2S/c19-18(20,21)12-5-6-16(14(9-12)17(23)24)25-8-7-11-10-22-15-4-2-1-3-13(11)15/h1-6,9-10,22H,7-8H2,(H,23,24).
What are the key properties of 2-[2-(1H-indol-3-yl)ethylsulfanyl]-5-(trifluoromethyl)benzoic acid?
2-[2-(1H-indol-3-yl)ethylsulfanyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 365.38 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-3-yl)ethylsulfanyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 171034155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).