1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid

C22H23F3N2O4 — CID 71626445

IUPAC1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCCC(CC)COc1ccc(OC(F)(F)F)cc1Cn1ccc2cc(C(=O)O)cnc21
InChIInChI=1S/C22H23F3N2O4/c1-3-14(4-2)13-30-19-6-5-18(31-22(23,24)25)10-17(19)12-27-8-7-15-9-16(21(28)29)11-26-20(15)27/h5-11,14H,3-4,12-13H2,1-2H3,(H,28,29)
InChIKeyDDVNCHMAYZDSNW-UHFFFAOYSA-N
MW436.43 g/mol
LogP5.50
Rot. Bonds9

About 1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid

1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 71626445) has the molecular formula C22H23F3N2O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is 1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID71626445
Molecular FormulaC22H23F3N2O4
Molecular Weight436.43 g/mol
Exact Mass436.16
IUPAC Name1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCCC(CC)COc1ccc(OC(F)(F)F)cc1Cn1ccc2cc(C(=O)O)cnc21
InChIInChI=1S/C22H23F3N2O4/c1-3-14(4-2)13-30-19-6-5-18(31-22(23,24)25)10-17(19)12-27-8-7-15-9-16(21(28)29)11-26-20(15)27/h5-11,14H,3-4,12-13H2,1-2H3,(H,28,29)
InChIKeyDDVNCHMAYZDSNW-UHFFFAOYSA-N
XLogP5.50
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 71626445) is 1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid is CCC(CC)COc1ccc(OC(F)(F)F)cc1Cn1ccc2cc(C(=O)O)cnc21.
What is the InChIKey of 1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is DDVNCHMAYZDSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O4/c1-3-14(4-2)13-30-19-6-5-18(31-22(23,24)25)10-17(19)12-27-8-7-15-9-16(21(28)29)11-26-20(15)27/h5-11,14H,3-4,12-13H2,1-2H3,(H,28,29).
What are the key properties of 1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid?
1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 436.43 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-ethylbutoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 71626445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).