2-[2-(7-hydroxy-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid

C18H15F3N2O3 — CID 171034141

IUPAC2-[2-(7-hydroxy-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1NCCc1c[nH]c2c(O)cccc12
InChIInChI=1S/C18H15F3N2O3/c19-18(20,21)11-4-5-14(13(8-11)17(25)26)22-7-6-10-9-23-16-12(10)2-1-3-15(16)24/h1-5,8-9,22-24H,6-7H2,(H,25,26)
InChIKeyLVGJKWBHPPVOSM-UHFFFAOYSA-N
MW364.32 g/mol
LogP4.25
Rot. Bonds5

About 2-[2-(7-hydroxy-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid

2-[2-(7-hydroxy-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid (PubChem CID 171034141) has the molecular formula C18H15F3N2O3 and a molecular weight of 364.32 g/mol. Its IUPAC name is 2-[2-(7-hydroxy-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[2-(7-hydroxy-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid
PubChem CID171034141
Molecular FormulaC18H15F3N2O3
Molecular Weight364.32 g/mol
Exact Mass364.10
IUPAC Name2-[2-(7-hydroxy-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1NCCc1c[nH]c2c(O)cccc12
InChIInChI=1S/C18H15F3N2O3/c19-18(20,21)11-4-5-14(13(8-11)17(25)26)22-7-6-10-9-23-16-12(10)2-1-3-15(16)24/h1-5,8-9,22-24H,6-7H2,(H,25,26)
InChIKeyLVGJKWBHPPVOSM-UHFFFAOYSA-N
XLogP4.25
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(1H-indol-3-yl)ethylamino]-5-methylbenzoic acid
CID 170655465
2-(butylamino)-5-(trifluoromethyl)benzoic acid
CID 22143324
2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid
CID 114093515
3-[2-(1H-indol-3-yl)ethylamino]naphthalene-2-carboxylic acid
CID 171034152
2-[2-(1H-indol-3-yl)ethylamino]-6-(trifluoromethyl)benzoic acid
CID 170655480
5-ethylsulfanyl-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid
CID 170655458
N-[2-(7-chloro-1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 146093918
ethane;3-(7-hydroxy-1H-indol-3-yl)propanoic acid
CID 153346441
4-amino-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid
CID 170655504
2-[(2-aminoacetyl)amino]-5-(trifluoromethyl)benzoic acid
CID 66270672
2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66270088
2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 170655496

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-hydroxy-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[2-(7-hydroxy-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid (CID 171034141) is 2-[2-(7-hydroxy-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[2-(7-hydroxy-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[2-(7-hydroxy-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)ccc1NCCc1c[nH]c2c(O)cccc12.
What is the InChIKey of 2-[2-(7-hydroxy-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is LVGJKWBHPPVOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3/c19-18(20,21)11-4-5-14(13(8-11)17(25)26)22-7-6-10-9-23-16-12(10)2-1-3-15(16)24/h1-5,8-9,22-24H,6-7H2,(H,25,26).
What are the key properties of 2-[2-(7-hydroxy-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid?
2-[2-(7-hydroxy-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 364.32 g/mol, XLogP of 4.25, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-hydroxy-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 171034141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).