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

C25H21F3N2O5 — CID 71212127

IUPAC4-(3-ethoxyphenyl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESCCOc1cccc(-c2nccc3c2cc(C(=O)O)n3CCOc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C25H21F3N2O5/c1-2-33-19-5-3-4-16(14-19)23-20-15-22(24(31)32)30(21(20)10-11-29-23)12-13-34-17-6-8-18(9-7-17)35-25(26,27)28/h3-11,14-15H,2,12-13H2,1H3,(H,31,32)
InChIKeyRFIHHSLMEUBESC-UHFFFAOYSA-N
MW486.45 g/mol
LogP5.78
Rot. Bonds9

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

4-(3-ethoxyphenyl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid (PubChem CID 71212127) has the molecular formula C25H21F3N2O5 and a molecular weight of 486.45 g/mol. Its IUPAC name is 4-(3-ethoxyphenyl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-ethoxyphenyl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
PubChem CID71212127
Molecular FormulaC25H21F3N2O5
Molecular Weight486.45 g/mol
Exact Mass486.14
IUPAC Name4-(3-ethoxyphenyl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESCCOc1cccc(-c2nccc3c2cc(C(=O)O)n3CCOc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C25H21F3N2O5/c1-2-33-19-5-3-4-16(14-19)23-20-15-22(24(31)32)30(21(20)10-11-29-23)12-13-34-17-6-8-18(9-7-17)35-25(26,27)28/h3-11,14-15H,2,12-13H2,1H3,(H,31,32)
InChIKeyRFIHHSLMEUBESC-UHFFFAOYSA-N
XLogP5.78
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.45
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(3-ethoxyphenyl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxyphenyl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The IUPAC name of 4-(3-ethoxyphenyl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid (CID 71212127) is 4-(3-ethoxyphenyl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(3-ethoxyphenyl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The canonical SMILES for 4-(3-ethoxyphenyl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid is CCOc1cccc(-c2nccc3c2cc(C(=O)O)n3CCOc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 4-(3-ethoxyphenyl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The InChIKey is RFIHHSLMEUBESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O5/c1-2-33-19-5-3-4-16(14-19)23-20-15-22(24(31)32)30(21(20)10-11-29-23)12-13-34-17-6-8-18(9-7-17)35-25(26,27)28/h3-11,14-15H,2,12-13H2,1H3,(H,31,32).
What are the key properties of 4-(3-ethoxyphenyl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
4-(3-ethoxyphenyl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid has a molecular weight of 486.45 g/mol, XLogP of 5.78, 9 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-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 71212127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).