2-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-5-(trifluoromethoxy)benzoic acid

C18H14F4N2O3 — CID 171034157

IUPAC2-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-5-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(OC(F)(F)F)ccc1NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C18H14F4N2O3/c19-11-1-3-13-10(9-24-16(13)7-11)5-6-23-15-4-2-12(27-18(20,21)22)8-14(15)17(25)26/h1-4,7-9,23-24H,5-6H2,(H,25,26)
InChIKeyCSPCFIIRPUAXAC-UHFFFAOYSA-N
MW382.31 g/mol
LogP4.56
Rot. Bonds6

About 2-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-5-(trifluoromethoxy)benzoic acid

2-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-5-(trifluoromethoxy)benzoic acid (PubChem CID 171034157) has the molecular formula C18H14F4N2O3 and a molecular weight of 382.31 g/mol. Its IUPAC name is 2-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-5-(trifluoromethoxy)benzoic acid
PubChem CID171034157
Molecular FormulaC18H14F4N2O3
Molecular Weight382.31 g/mol
Exact Mass382.09
IUPAC Name2-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-5-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(OC(F)(F)F)ccc1NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C18H14F4N2O3/c19-11-1-3-13-10(9-24-16(13)7-11)5-6-23-15-4-2-12(27-18(20,21)22)8-14(15)17(25)26/h1-4,7-9,23-24H,5-6H2,(H,25,26)
InChIKeyCSPCFIIRPUAXAC-UHFFFAOYSA-N
XLogP4.56
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-5-(trifluoromethoxy)benzoic acid (CID 171034157) is 2-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-5-(trifluoromethoxy)benzoic acid is O=C(O)c1cc(OC(F)(F)F)ccc1NCCc1c[nH]c2cc(F)ccc12.
What is the InChIKey of 2-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-5-(trifluoromethoxy)benzoic acid?
The InChIKey is CSPCFIIRPUAXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N2O3/c19-11-1-3-13-10(9-24-16(13)7-11)5-6-23-15-4-2-12(27-18(20,21)22)8-14(15)17(25)26/h1-4,7-9,23-24H,5-6H2,(H,25,26).
What are the key properties of 2-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-5-(trifluoromethoxy)benzoic acid?
2-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-5-(trifluoromethoxy)benzoic acid has a molecular weight of 382.31 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 171034157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).