1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carboxylic acid

C18H13ClF3NO3 — CID 58306684

IUPAC1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)cc2ccn(CCOc3ccc(Cl)cc3)c12
InChIInChI=1S/C18H13ClF3NO3/c19-13-1-3-14(4-2-13)26-8-7-23-6-5-11-9-12(18(20,21)22)10-15(16(11)23)17(24)25/h1-6,9-10H,7-8H2,(H,24,25)
InChIKeyMUXRZTZFORDHLE-UHFFFAOYSA-N
MW383.75 g/mol
LogP5.09
Rot. Bonds5

About 1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carboxylic acid

1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carboxylic acid (PubChem CID 58306684) has the molecular formula C18H13ClF3NO3 and a molecular weight of 383.75 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carboxylic acid
PubChem CID58306684
Molecular FormulaC18H13ClF3NO3
Molecular Weight383.75 g/mol
Exact Mass383.05
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)cc2ccn(CCOc3ccc(Cl)cc3)c12
InChIInChI=1S/C18H13ClF3NO3/c19-13-1-3-14(4-2-13)26-8-7-23-6-5-11-9-12(18(20,21)22)10-15(16(11)23)17(24)25/h1-6,9-10H,7-8H2,(H,24,25)
InChIKeyMUXRZTZFORDHLE-UHFFFAOYSA-N
XLogP5.09
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.75
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic Acid
CID 7345532
1-{1-[2-(4-Fluoro-phenoxy)-ethyl]-1H-indol-3-yl}-ethanone
CID 1088558
1-[2-(4-methylphenoxy)ethyl]-1H-indole-3-carboxylic acid
CID 16194518
1-[2-(2-methylphenoxy)ethyl]-1H-indole-3-carboxylic acid
CID 16195585
2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)indol-1-yl]acetic Acid
CID 11222822
3-Chloro-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
CID 11676881
1-[3-(4-Octylphenoxy)-2-oxopropyl]-3-(2,2,2-trifluoracetyl)indole-5-carboxylic acid
CID 49851583
6-chloro-5-{4-[3-(morpholin-4-yl)propoxy]phenyl}-1H-indole-3-carboxylic acid
CID 71765951
5-[2-[2-(4-Chloro-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
CID 123141715
5-[2-[2-[5-Chloro-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
CID 123854385
1-(2-Phenoxyethyl)-1H-indole-3-carbaldehyde
CID 775562
methyl 1-(2-phenoxyethyl)-1H-indole-3-carboxylate
CID 951764

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carboxylic acid?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carboxylic acid (CID 58306684) is 1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carboxylic acid?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carboxylic acid is O=C(O)c1cc(C(F)(F)F)cc2ccn(CCOc3ccc(Cl)cc3)c12.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carboxylic acid?
The InChIKey is MUXRZTZFORDHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO3/c19-13-1-3-14(4-2-13)26-8-7-23-6-5-11-9-12(18(20,21)22)10-15(16(11)23)17(24)25/h1-6,9-10H,7-8H2,(H,24,25).
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carboxylic acid?
1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carboxylic acid has a molecular weight of 383.75 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carboxylic acid is sourced from PubChem (CID 58306684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).