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

C18H14BrF3N2O2 — CID 171034147

IUPAC2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1NCCc1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C18H14BrF3N2O2/c19-12-2-3-13-10(9-24-16(13)8-12)5-6-23-15-4-1-11(18(20,21)22)7-14(15)17(25)26/h1-4,7-9,23-24H,5-6H2,(H,25,26)
InChIKeyYDCTYUJPLMLUQI-UHFFFAOYSA-N
MW427.22 g/mol
LogP5.30
Rot. Bonds5

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

2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid (PubChem CID 171034147) has the molecular formula C18H14BrF3N2O2 and a molecular weight of 427.22 g/mol. Its IUPAC name is 2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid
PubChem CID171034147
Molecular FormulaC18H14BrF3N2O2
Molecular Weight427.22 g/mol
Exact Mass426.02
IUPAC Name2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1NCCc1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C18H14BrF3N2O2/c19-12-2-3-13-10(9-24-16(13)8-12)5-6-23-15-4-1-11(18(20,21)22)7-14(15)17(25)26/h1-4,7-9,23-24H,5-6H2,(H,25,26)
InChIKeyYDCTYUJPLMLUQI-UHFFFAOYSA-N
XLogP5.30
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.22
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid (CID 171034147) is 2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)ccc1NCCc1c[nH]c2cc(Br)ccc12.
What is the InChIKey of 2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is YDCTYUJPLMLUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N2O2/c19-12-2-3-13-10(9-24-16(13)8-12)5-6-23-15-4-1-11(18(20,21)22)7-14(15)17(25)26/h1-4,7-9,23-24H,5-6H2,(H,25,26).
What are the key properties of 2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid?
2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 427.22 g/mol, XLogP of 5.30, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 171034147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).