methyl 4-[5-cyano-2-(trifluoromethyl)-1H-indol-7-yl]-2-hydroxybenzoate

C18H11F3N2O3 — CID 126649269

IUPACmethyl 4-[5-cyano-2-(trifluoromethyl)-1H-indol-7-yl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(-c2cc(C#N)cc3cc(C(F)(F)F)[nH]c23)cc1O
InChIInChI=1S/C18H11F3N2O3/c1-26-17(25)12-3-2-10(6-14(12)24)13-5-9(8-22)4-11-7-15(18(19,20)21)23-16(11)13/h2-7,23-24H,1H3
InChIKeyJQDKKADWFALVJB-UHFFFAOYSA-N
MW360.29 g/mol
LogP4.22
Rot. Bonds2

About methyl 4-[5-cyano-2-(trifluoromethyl)-1H-indol-7-yl]-2-hydroxybenzoate

methyl 4-[5-cyano-2-(trifluoromethyl)-1H-indol-7-yl]-2-hydroxybenzoate (PubChem CID 126649269) has the molecular formula C18H11F3N2O3 and a molecular weight of 360.29 g/mol. Its IUPAC name is methyl 4-[5-cyano-2-(trifluoromethyl)-1H-indol-7-yl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[5-cyano-2-(trifluoromethyl)-1H-indol-7-yl]-2-hydroxybenzoate
PubChem CID126649269
Molecular FormulaC18H11F3N2O3
Molecular Weight360.29 g/mol
Exact Mass360.07
IUPAC Namemethyl 4-[5-cyano-2-(trifluoromethyl)-1H-indol-7-yl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(-c2cc(C#N)cc3cc(C(F)(F)F)[nH]c23)cc1O
InChIInChI=1S/C18H11F3N2O3/c1-26-17(25)12-3-2-10(6-14(12)24)13-5-9(8-22)4-11-7-15(18(19,20)21)23-16(11)13/h2-7,23-24H,1H3
InChIKeyJQDKKADWFALVJB-UHFFFAOYSA-N
XLogP4.22
TPSA86.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoic acid;methyl 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoate
CID 159501385
4-bromo-1-methyl-2-(trifluoromethyl)indole-6-carbonitrile;methyl 4-[6-cyano-1-methyl-2-(trifluoromethyl)indol-4-yl]-2-hydroxybenzoate
CID 157450928
methyl 4-(6-cyano-1,3-benzodioxol-4-yl)-2-hydroxybenzoate
CID 126649401
4-[5-cyano-2-(trifluoromethyl)-1-benzothiophen-7-yl]-2-hydroxybenzoic acid
CID 126667370
methyl 5-cyano-2-(trifluoromethyl)benzoate
CID 71060125
methyl 2-amino-5-(4-cyanophenyl)-4-(trifluoromethyl)benzoate
CID 11965699
methyl 5-cyano-3-methyl-2-(trifluoromethyl)benzoate
CID 134648189
methyl 5-cyano-3-hydroxy-2-(trifluoromethylsulfanyl)benzoate
CID 134647740
methyl 5-cyano-2-hydroxybenzoate
CID 10583428
methyl 4-cyano-2-(2-methylphenyl)benzoate
CID 11615778
methyl 2-hydroxy-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]benzoate
CID 136609734
methyl 2-(trifluoromethyl)-1H-indole-6-carboxylate
CID 73425268

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-cyano-2-(trifluoromethyl)-1H-indol-7-yl]-2-hydroxybenzoate?
The IUPAC name of methyl 4-[5-cyano-2-(trifluoromethyl)-1H-indol-7-yl]-2-hydroxybenzoate (CID 126649269) is methyl 4-[5-cyano-2-(trifluoromethyl)-1H-indol-7-yl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-[5-cyano-2-(trifluoromethyl)-1H-indol-7-yl]-2-hydroxybenzoate?
The canonical SMILES for methyl 4-[5-cyano-2-(trifluoromethyl)-1H-indol-7-yl]-2-hydroxybenzoate is COC(=O)c1ccc(-c2cc(C#N)cc3cc(C(F)(F)F)[nH]c23)cc1O.
What is the InChIKey of methyl 4-[5-cyano-2-(trifluoromethyl)-1H-indol-7-yl]-2-hydroxybenzoate?
The InChIKey is JQDKKADWFALVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O3/c1-26-17(25)12-3-2-10(6-14(12)24)13-5-9(8-22)4-11-7-15(18(19,20)21)23-16(11)13/h2-7,23-24H,1H3.
What are the key properties of methyl 4-[5-cyano-2-(trifluoromethyl)-1H-indol-7-yl]-2-hydroxybenzoate?
methyl 4-[5-cyano-2-(trifluoromethyl)-1H-indol-7-yl]-2-hydroxybenzoate has a molecular weight of 360.29 g/mol, XLogP of 4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-cyano-2-(trifluoromethyl)-1H-indol-7-yl]-2-hydroxybenzoate is sourced from PubChem (CID 126649269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).