2-[2-(1H-indol-3-yl)ethylamino]-5-(trifluoromethylsulfanyl)benzoic acid

C18H15F3N2O2S — CID 171034149

IUPAC2-[2-(1H-indol-3-yl)ethylamino]-5-(trifluoromethylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(SC(F)(F)F)ccc1NCCc1c[nH]c2ccccc12
InChIInChI=1S/C18H15F3N2O2S/c19-18(20,21)26-12-5-6-16(14(9-12)17(24)25)22-8-7-11-10-23-15-4-2-1-3-13(11)15/h1-6,9-10,22-23H,7-8H2,(H,24,25)
InChIKeyOJMJTTXJPKLQMM-UHFFFAOYSA-N
MW380.39 g/mol
LogP5.13
Rot. Bonds6

About 2-[2-(1H-indol-3-yl)ethylamino]-5-(trifluoromethylsulfanyl)benzoic acid

2-[2-(1H-indol-3-yl)ethylamino]-5-(trifluoromethylsulfanyl)benzoic acid (PubChem CID 171034149) has the molecular formula C18H15F3N2O2S and a molecular weight of 380.39 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)ethylamino]-5-(trifluoromethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)ethylamino]-5-(trifluoromethylsulfanyl)benzoic acid
PubChem CID171034149
Molecular FormulaC18H15F3N2O2S
Molecular Weight380.39 g/mol
Exact Mass380.08
IUPAC Name2-[2-(1H-indol-3-yl)ethylamino]-5-(trifluoromethylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(SC(F)(F)F)ccc1NCCc1c[nH]c2ccccc12
InChIInChI=1S/C18H15F3N2O2S/c19-18(20,21)26-12-5-6-16(14(9-12)17(24)25)22-8-7-11-10-23-15-4-2-1-3-13(11)15/h1-6,9-10,22-23H,7-8H2,(H,24,25)
InChIKeyOJMJTTXJPKLQMM-UHFFFAOYSA-N
XLogP5.13
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.39
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)ethylamino]-5-(trifluoromethylsulfanyl)benzoic acid?
The IUPAC name of 2-[2-(1H-indol-3-yl)ethylamino]-5-(trifluoromethylsulfanyl)benzoic acid (CID 171034149) is 2-[2-(1H-indol-3-yl)ethylamino]-5-(trifluoromethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)ethylamino]-5-(trifluoromethylsulfanyl)benzoic acid?
The canonical SMILES for 2-[2-(1H-indol-3-yl)ethylamino]-5-(trifluoromethylsulfanyl)benzoic acid is O=C(O)c1cc(SC(F)(F)F)ccc1NCCc1c[nH]c2ccccc12.
What is the InChIKey of 2-[2-(1H-indol-3-yl)ethylamino]-5-(trifluoromethylsulfanyl)benzoic acid?
The InChIKey is OJMJTTXJPKLQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2S/c19-18(20,21)26-12-5-6-16(14(9-12)17(24)25)22-8-7-11-10-23-15-4-2-1-3-13(11)15/h1-6,9-10,22-23H,7-8H2,(H,24,25).
What are the key properties of 2-[2-(1H-indol-3-yl)ethylamino]-5-(trifluoromethylsulfanyl)benzoic acid?
2-[2-(1H-indol-3-yl)ethylamino]-5-(trifluoromethylsulfanyl)benzoic acid has a molecular weight of 380.39 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-3-yl)ethylamino]-5-(trifluoromethylsulfanyl)benzoic acid is sourced from PubChem (CID 171034149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).