3-(2-fluorophenyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid

C23H15F4NO3 — CID 71592085

IUPAC3-(2-fluorophenyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2F)c2ccccc2n1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H15F4NO3/c24-18-10-3-1-8-16(18)20-17-9-2-4-11-19(17)28(21(20)22(29)30)13-14-6-5-7-15(12-14)31-23(25,26)27/h1-12H,13H2,(H,29,30)
InChIKeyPGMXHXBUQDKCID-UHFFFAOYSA-N
MW429.37 g/mol
LogP6.09
Rot. Bonds5

About 3-(2-fluorophenyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid

3-(2-fluorophenyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 71592085) has the molecular formula C23H15F4NO3 and a molecular weight of 429.37 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid
PubChem CID71592085
Molecular FormulaC23H15F4NO3
Molecular Weight429.37 g/mol
Exact Mass429.10
IUPAC Name3-(2-fluorophenyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2F)c2ccccc2n1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H15F4NO3/c24-18-10-3-1-8-16(18)20-17-9-2-4-11-19(17)28(21(20)22(29)30)13-14-6-5-7-15(12-14)31-23(25,26)27/h1-12H,13H2,(H,29,30)
InChIKeyPGMXHXBUQDKCID-UHFFFAOYSA-N
XLogP6.09
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.37
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(phenylmethoxy)-1H-indole-2-carboxylic acid
CID 81146
5-Methoxy-1-methyl-1H-indole-2-carboxylic acid
CID 647460
1-Benzoyl-5-methoxy-2-methylindole-3-acetic acid
CID 4177957
5-(4-Tert-Butylphenyl)-1-[4-(Propan-2-Yloxy)phenyl]-1h-Indole-2-Carboxylic Acid
CID 11510178
3-(3-(Naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 25100119
1-[3-(Naphthalen-1-Yloxy)propyl]-5,6-Dihydro-4h-Pyrrolo[3,2,1-Ij]quinoline-2-Carboxylic Acid
CID 91754241
(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
CID 1372
1h-Indole-3-acetic acid,5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]-
CID 19849814
5-phenoxy-1H-indole-2-carboxylic acid
CID 4270371
1-(4-Fluorobenzyl)-5-methoxy-2-methylindole-3-acetic acid
CID 3448892
[4-[2-[7-(2-Methoxycarbonyl-5-phenylmethoxyindol-1-yl)heptoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide
CID 9831523
1-Methyl-5-phenoxyindole-2-carboxylic acid
CID 4983876

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 3-(2-fluorophenyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid (CID 71592085) is 3-(2-fluorophenyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-(2-fluorophenyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-(2-fluorophenyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid is O=C(O)c1c(-c2ccccc2F)c2ccccc2n1Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-(2-fluorophenyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is PGMXHXBUQDKCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F4NO3/c24-18-10-3-1-8-16(18)20-17-9-2-4-11-19(17)28(21(20)22(29)30)13-14-6-5-7-15(12-14)31-23(25,26)27/h1-12H,13H2,(H,29,30).
What are the key properties of 3-(2-fluorophenyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid?
3-(2-fluorophenyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 429.37 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 71592085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).