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

C18H15F3N2O3 — CID 164946664

IUPAC2-[2-(1H-indol-3-yl)ethylamino]-5-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(OC(F)(F)F)ccc1NCCc1c[nH]c2ccccc12
InChIInChI=1S/C18H15F3N2O3/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)
InChIKeyJBKMTXNTOPCVOT-UHFFFAOYSA-N
MW364.32 g/mol
LogP4.42
Rot. Bonds6

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

2-[2-(1H-indol-3-yl)ethylamino]-5-(trifluoromethoxy)benzoic acid (PubChem CID 164946664) has the molecular formula C18H15F3N2O3 and a molecular weight of 364.32 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)ethylamino]-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)ethylamino]-5-(trifluoromethoxy)benzoic acid
PubChem CID164946664
Molecular FormulaC18H15F3N2O3
Molecular Weight364.32 g/mol
Exact Mass364.10
IUPAC Name2-[2-(1H-indol-3-yl)ethylamino]-5-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(OC(F)(F)F)ccc1NCCc1c[nH]c2ccccc12
InChIInChI=1S/C18H15F3N2O3/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)
InChIKeyJBKMTXNTOPCVOT-UHFFFAOYSA-N
XLogP4.42
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 54.42
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-(1H-indol-3-yl)ethylamino]-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-[2-(1H-indol-3-yl)ethylamino]-5-(trifluoromethoxy)benzoic acid (CID 164946664) is 2-[2-(1H-indol-3-yl)ethylamino]-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)ethylamino]-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-[2-(1H-indol-3-yl)ethylamino]-5-(trifluoromethoxy)benzoic acid is O=C(O)c1cc(OC(F)(F)F)ccc1NCCc1c[nH]c2ccccc12.
What is the InChIKey of 2-[2-(1H-indol-3-yl)ethylamino]-5-(trifluoromethoxy)benzoic acid?
The InChIKey is JBKMTXNTOPCVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3/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-(trifluoromethoxy)benzoic acid?
2-[2-(1H-indol-3-yl)ethylamino]-5-(trifluoromethoxy)benzoic acid has a molecular weight of 364.32 g/mol, XLogP of 4.42, 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-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 164946664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).