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

C18H15F3N2O2 — CID 170655480

IUPAC2-[2-(1H-indol-3-yl)ethylamino]-6-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1c(NCCc2c[nH]c3ccccc23)cccc1C(F)(F)F
InChIInChI=1S/C18H15F3N2O2/c19-18(20,21)13-5-3-7-15(16(13)17(24)25)22-9-8-11-10-23-14-6-2-1-4-12(11)14/h1-7,10,22-23H,8-9H2,(H,24,25)
InChIKeyUZDDNZVUUUVEHE-UHFFFAOYSA-N
MW348.32 g/mol
LogP4.54
Rot. Bonds5

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

2-[2-(1H-indol-3-yl)ethylamino]-6-(trifluoromethyl)benzoic acid (PubChem CID 170655480) has the molecular formula C18H15F3N2O2 and a molecular weight of 348.32 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)ethylamino]-6-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)ethylamino]-6-(trifluoromethyl)benzoic acid
PubChem CID170655480
Molecular FormulaC18H15F3N2O2
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Name2-[2-(1H-indol-3-yl)ethylamino]-6-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1c(NCCc2c[nH]c3ccccc23)cccc1C(F)(F)F
InChIInChI=1S/C18H15F3N2O2/c19-18(20,21)13-5-3-7-15(16(13)17(24)25)22-9-8-11-10-23-14-6-2-1-4-12(11)14/h1-7,10,22-23H,8-9H2,(H,24,25)
InChIKeyUZDDNZVUUUVEHE-UHFFFAOYSA-N
XLogP4.54
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(1H-indol-3-yl)ethylamino]naphthalene-2-carboxylic acid
CID 171034152
N-[2-(1H-indol-3-yl)ethyl]-1H-indol-3-amine
CID 91539379
1-N-[2-(1H-indol-3-yl)ethyl]-2,6-bis(trifluoromethyl)benzene-1,4-diamine
CID 59493269
2-[2-(1H-indol-3-yl)ethylamino]-5-methylbenzoic acid
CID 170655465
2-chloro-N-[2-(1H-indol-3-yl)ethyl]aniline
CID 171397349
5-N-[2-(1H-indol-3-yl)ethyl]-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112955794
2-(1H-indol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 20969118
2-amino-3,3,3-trifluoro-N-[2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 79792358
2-(1H-indol-3-yl)-N-(trifluoromethyl)ethanamine
CID 54050405
1,1,1-trifluoro-N-[2-(1H-indol-3-yl)ethyl]methanesulfonamide
CID 106386056
carbamic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine
CID 158434815
N-[2-(1H-indol-3-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 118711596

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)ethylamino]-6-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[2-(1H-indol-3-yl)ethylamino]-6-(trifluoromethyl)benzoic acid (CID 170655480) is 2-[2-(1H-indol-3-yl)ethylamino]-6-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)ethylamino]-6-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[2-(1H-indol-3-yl)ethylamino]-6-(trifluoromethyl)benzoic acid is O=C(O)c1c(NCCc2c[nH]c3ccccc23)cccc1C(F)(F)F.
What is the InChIKey of 2-[2-(1H-indol-3-yl)ethylamino]-6-(trifluoromethyl)benzoic acid?
The InChIKey is UZDDNZVUUUVEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2/c19-18(20,21)13-5-3-7-15(16(13)17(24)25)22-9-8-11-10-23-14-6-2-1-4-12(11)14/h1-7,10,22-23H,8-9H2,(H,24,25).
What are the key properties of 2-[2-(1H-indol-3-yl)ethylamino]-6-(trifluoromethyl)benzoic acid?
2-[2-(1H-indol-3-yl)ethylamino]-6-(trifluoromethyl)benzoic acid has a molecular weight of 348.32 g/mol, XLogP of 4.54, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-3-yl)ethylamino]-6-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 170655480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).