4-(3-ethoxyphenyl)-1-[2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid

C26H23F3N2O5 — CID 71212622

IUPAC4-(3-ethoxyphenyl)-1-[2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESCCOc1cccc(-c2nccc3c2cc(C(=O)O)n3CCOc2ccc(OCC(F)(F)F)cc2)c1
InChIInChI=1S/C26H23F3N2O5/c1-2-34-20-5-3-4-17(14-20)24-21-15-23(25(32)33)31(22(21)10-11-30-24)12-13-35-18-6-8-19(9-7-18)36-16-26(27,28)29/h3-11,14-15H,2,12-13,16H2,1H3,(H,32,33)
InChIKeyXFDFPMOVJJSAEC-UHFFFAOYSA-N
MW500.47 g/mol
LogP5.82
Rot. Bonds10

About 4-(3-ethoxyphenyl)-1-[2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid

4-(3-ethoxyphenyl)-1-[2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid (PubChem CID 71212622) has the molecular formula C26H23F3N2O5 and a molecular weight of 500.47 g/mol. Its IUPAC name is 4-(3-ethoxyphenyl)-1-[2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-ethoxyphenyl)-1-[2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
PubChem CID71212622
Molecular FormulaC26H23F3N2O5
Molecular Weight500.47 g/mol
Exact Mass500.16
IUPAC Name4-(3-ethoxyphenyl)-1-[2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESCCOc1cccc(-c2nccc3c2cc(C(=O)O)n3CCOc2ccc(OCC(F)(F)F)cc2)c1
InChIInChI=1S/C26H23F3N2O5/c1-2-34-20-5-3-4-17(14-20)24-21-15-23(25(32)33)31(22(21)10-11-30-24)12-13-35-18-6-8-19(9-7-18)36-16-26(27,28)29/h3-11,14-15H,2,12-13,16H2,1H3,(H,32,33)
InChIKeyXFDFPMOVJJSAEC-UHFFFAOYSA-N
XLogP5.82
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.47
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxyphenyl)-1-[2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The IUPAC name of 4-(3-ethoxyphenyl)-1-[2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid (CID 71212622) is 4-(3-ethoxyphenyl)-1-[2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(3-ethoxyphenyl)-1-[2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The canonical SMILES for 4-(3-ethoxyphenyl)-1-[2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid is CCOc1cccc(-c2nccc3c2cc(C(=O)O)n3CCOc2ccc(OCC(F)(F)F)cc2)c1.
What is the InChIKey of 4-(3-ethoxyphenyl)-1-[2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The InChIKey is XFDFPMOVJJSAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O5/c1-2-34-20-5-3-4-17(14-20)24-21-15-23(25(32)33)31(22(21)10-11-30-24)12-13-35-18-6-8-19(9-7-18)36-16-26(27,28)29/h3-11,14-15H,2,12-13,16H2,1H3,(H,32,33).
What are the key properties of 4-(3-ethoxyphenyl)-1-[2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
4-(3-ethoxyphenyl)-1-[2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid has a molecular weight of 500.47 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxyphenyl)-1-[2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 71212622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).