6-chloro-2-[5-ethyl-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid

C17H12ClF3N2O2 — CID 135289772

IUPAC6-chloro-2-[5-ethyl-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
SMILESCCc1ccc(C(F)(F)F)c(-c2cc3ccc(Cl)nc3n2C(=O)O)c1
InChIInChI=1S/C17H12ClF3N2O2/c1-2-9-3-5-12(17(19,20)21)11(7-9)13-8-10-4-6-14(18)22-15(10)23(13)16(24)25/h3-8H,2H2,1H3,(H,24,25)
InChIKeyRAAVNWBZRQCNKS-UHFFFAOYSA-N
MW368.74 g/mol
LogP5.46
Rot. Bonds2

About 6-chloro-2-[5-ethyl-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid

6-chloro-2-[5-ethyl-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid (PubChem CID 135289772) has the molecular formula C17H12ClF3N2O2 and a molecular weight of 368.74 g/mol. Its IUPAC name is 6-chloro-2-[5-ethyl-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[5-ethyl-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
PubChem CID135289772
Molecular FormulaC17H12ClF3N2O2
Molecular Weight368.74 g/mol
Exact Mass368.05
IUPAC Name6-chloro-2-[5-ethyl-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
SMILESCCc1ccc(C(F)(F)F)c(-c2cc3ccc(Cl)nc3n2C(=O)O)c1
InChIInChI=1S/C17H12ClF3N2O2/c1-2-9-3-5-12(17(19,20)21)11(7-9)13-8-10-4-6-14(18)22-15(10)23(13)16(24)25/h3-8H,2H2,1H3,(H,24,25)
InChIKeyRAAVNWBZRQCNKS-UHFFFAOYSA-N
XLogP5.46
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.74
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[5-ethyl-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid?
The IUPAC name of 6-chloro-2-[5-ethyl-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid (CID 135289772) is 6-chloro-2-[5-ethyl-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[5-ethyl-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid?
The canonical SMILES for 6-chloro-2-[5-ethyl-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid is CCc1ccc(C(F)(F)F)c(-c2cc3ccc(Cl)nc3n2C(=O)O)c1.
What is the InChIKey of 6-chloro-2-[5-ethyl-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid?
The InChIKey is RAAVNWBZRQCNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2O2/c1-2-9-3-5-12(17(19,20)21)11(7-9)13-8-10-4-6-14(18)22-15(10)23(13)16(24)25/h3-8H,2H2,1H3,(H,24,25).
What are the key properties of 6-chloro-2-[5-ethyl-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid?
6-chloro-2-[5-ethyl-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid has a molecular weight of 368.74 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[5-ethyl-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid is sourced from PubChem (CID 135289772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).