1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylic acid

C18H14F3NO4 — CID 91035534

IUPAC1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylic acid
SMILESCc1cc(C(=O)O)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C18H14F3NO4/c1-10-6-12(17(24)25)7-13-9-22(16(23)15(10)13)8-11-2-4-14(5-3-11)26-18(19,20)21/h2-7,9,23H,8H2,1H3,(H,24,25)
InChIKeyQZJCOEAYITVERK-UHFFFAOYSA-N
MW365.31 g/mol
LogP4.30
Rot. Bonds4

About 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylic acid

1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylic acid (PubChem CID 91035534) has the molecular formula C18H14F3NO4 and a molecular weight of 365.31 g/mol. Its IUPAC name is 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylic acid.

Molecular Properties

Compound Name1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylic acid
PubChem CID91035534
Molecular FormulaC18H14F3NO4
Molecular Weight365.31 g/mol
Exact Mass365.09
IUPAC Name1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylic acid
SMILESCc1cc(C(=O)O)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C18H14F3NO4/c1-10-6-12(17(24)25)7-13-9-22(16(23)15(10)13)8-11-2-4-14(5-3-11)26-18(19,20)21/h2-7,9,23H,8H2,1H3,(H,24,25)
InChIKeyQZJCOEAYITVERK-UHFFFAOYSA-N
XLogP4.30
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

{1-Benzyl-7-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl}(oxo)acetic Acid
CID 10160378
3-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2,2-difluoropropanoic acid
CID 46179472
3-[[1-[(4-Methoxyphenyl)methyl]indol-6-yl]methyl]benzoic acid
CID 46882003
3-[[6-(3-Methoxyphenyl)indol-1-yl]methyl]benzoic acid
CID 53345498
US10752596, Example 141
CID 138532241
US10752596, Example 130
CID 138532324
US10752596, Example 115
CID 138532405
US10752596, Example 62
CID 138532427
{1-(4-tert-Butylbenzyl)-5-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl}(oxo)acetic Acid
CID 10163714
US10106501, Example EK
CID 124122892
US10752596, Example 137
CID 138532239
US10752596, Example 114
CID 138532415

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylic acid?
The IUPAC name of 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylic acid (CID 91035534) is 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylic acid.
What is the SMILES notation for 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylic acid?
The canonical SMILES for 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylic acid is Cc1cc(C(=O)O)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12.
What is the InChIKey of 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylic acid?
The InChIKey is QZJCOEAYITVERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO4/c1-10-6-12(17(24)25)7-13-9-22(16(23)15(10)13)8-11-2-4-14(5-3-11)26-18(19,20)21/h2-7,9,23H,8H2,1H3,(H,24,25).
What are the key properties of 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylic acid?
1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylic acid has a molecular weight of 365.31 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylic acid is sourced from PubChem (CID 91035534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).