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

C15H8ClF3N2O3 — CID 135289741

IUPAC6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
SMILESO=C(O)n1c(-c2cccc(OC(F)(F)F)c2)cc2ccc(Cl)nc21
InChIInChI=1S/C15H8ClF3N2O3/c16-12-5-4-9-7-11(21(14(22)23)13(9)20-12)8-2-1-3-10(6-8)24-15(17,18)19/h1-7H,(H,22,23)
InChIKeyLXPIWZWWVHJJDP-UHFFFAOYSA-N
MW356.69 g/mol
LogP4.78
Rot. Bonds2

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

6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid (PubChem CID 135289741) has the molecular formula C15H8ClF3N2O3 and a molecular weight of 356.69 g/mol. Its IUPAC name is 6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
PubChem CID135289741
Molecular FormulaC15H8ClF3N2O3
Molecular Weight356.69 g/mol
Exact Mass356.02
IUPAC Name6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
SMILESO=C(O)n1c(-c2cccc(OC(F)(F)F)c2)cc2ccc(Cl)nc21
InChIInChI=1S/C15H8ClF3N2O3/c16-12-5-4-9-7-11(21(14(22)23)13(9)20-12)8-2-1-3-10(6-8)24-15(17,18)19/h1-7H,(H,22,23)
InChIKeyLXPIWZWWVHJJDP-UHFFFAOYSA-N
XLogP4.78
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.69
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid?
The IUPAC name of 6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid (CID 135289741) is 6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid?
The canonical SMILES for 6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid is O=C(O)n1c(-c2cccc(OC(F)(F)F)c2)cc2ccc(Cl)nc21.
What is the InChIKey of 6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid?
The InChIKey is LXPIWZWWVHJJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF3N2O3/c16-12-5-4-9-7-11(21(14(22)23)13(9)20-12)8-2-1-3-10(6-8)24-15(17,18)19/h1-7H,(H,22,23).
What are the key properties of 6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid?
6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid has a molecular weight of 356.69 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid is sourced from PubChem (CID 135289741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).