6-(3-ethoxyphenyl)-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid

C19H16F3NO3 — CID 172674772

IUPAC6-(3-ethoxyphenyl)-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid
SMILESCCOc1cccc(-c2ccc3c(C(=O)O)cn(CC(F)(F)F)c3c2)c1
InChIInChI=1S/C19H16F3NO3/c1-2-26-14-5-3-4-12(8-14)13-6-7-15-16(18(24)25)10-23(17(15)9-13)11-19(20,21)22/h3-10H,2,11H2,1H3,(H,24,25)
InChIKeyDWUYOAVKUOJGPC-UHFFFAOYSA-N
MW363.34 g/mol
LogP4.97
Rot. Bonds5

About 6-(3-ethoxyphenyl)-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid

6-(3-ethoxyphenyl)-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid (PubChem CID 172674772) has the molecular formula C19H16F3NO3 and a molecular weight of 363.34 g/mol. Its IUPAC name is 6-(3-ethoxyphenyl)-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid.

Molecular Properties

Compound Name6-(3-ethoxyphenyl)-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid
PubChem CID172674772
Molecular FormulaC19H16F3NO3
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Name6-(3-ethoxyphenyl)-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid
SMILESCCOc1cccc(-c2ccc3c(C(=O)O)cn(CC(F)(F)F)c3c2)c1
InChIInChI=1S/C19H16F3NO3/c1-2-26-14-5-3-4-12(8-14)13-6-7-15-16(18(24)25)10-23(17(15)9-13)11-19(20,21)22/h3-10H,2,11H2,1H3,(H,24,25)
InChIKeyDWUYOAVKUOJGPC-UHFFFAOYSA-N
XLogP4.97
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methoxyphenyl)(1-pentyl-1H-indol-3-yl)methanone
CID 56841530
1-Pentyl-1H-indole-3-carboxylic acid 8-quinolinyl ester
CID 71604304
Tiplasinin
CID 6450819
Jwh 250
CID 44397540
Jwh 302
CID 11493740
2-(4-Methoxyphenyl)-1-(1-pentylindol-3-YL)ethanone
CID 44397641
Mk 3281
CID 49800096
SR-18
CID 53394099
5-fluoro-PB-22
CID 72710774
NM-2201
CID 91864534
1-[3-(4-Decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-carboxylic acid
CID 11670893
Ethyl 1-benzyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 628089

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxyphenyl)-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid?
The IUPAC name of 6-(3-ethoxyphenyl)-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid (CID 172674772) is 6-(3-ethoxyphenyl)-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid.
What is the SMILES notation for 6-(3-ethoxyphenyl)-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid?
The canonical SMILES for 6-(3-ethoxyphenyl)-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid is CCOc1cccc(-c2ccc3c(C(=O)O)cn(CC(F)(F)F)c3c2)c1.
What is the InChIKey of 6-(3-ethoxyphenyl)-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid?
The InChIKey is DWUYOAVKUOJGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO3/c1-2-26-14-5-3-4-12(8-14)13-6-7-15-16(18(24)25)10-23(17(15)9-13)11-19(20,21)22/h3-10H,2,11H2,1H3,(H,24,25).
What are the key properties of 6-(3-ethoxyphenyl)-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid?
6-(3-ethoxyphenyl)-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid has a molecular weight of 363.34 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxyphenyl)-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid is sourced from PubChem (CID 172674772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).