6-[4-(4-fluorophenoxy)phenyl]-4-(3-formylindol-1-yl)pyridine-2-carboxylic acid

C27H17FN2O4 — CID 139382257

IUPAC6-[4-(4-fluorophenoxy)phenyl]-4-(3-formylindol-1-yl)pyridine-2-carboxylic acid
SMILESO=Cc1cn(-c2cc(C(=O)O)nc(-c3ccc(Oc4ccc(F)cc4)cc3)c2)c2ccccc12
InChIInChI=1S/C27H17FN2O4/c28-19-7-11-22(12-8-19)34-21-9-5-17(6-10-21)24-13-20(14-25(29-24)27(32)33)30-15-18(16-31)23-3-1-2-4-26(23)30/h1-16H,(H,32,33)
InChIKeyNWTLZXUNAMUHLY-UHFFFAOYSA-N
MW452.44 g/mol
LogP6.13
Rot. Bonds6

About 6-[4-(4-fluorophenoxy)phenyl]-4-(3-formylindol-1-yl)pyridine-2-carboxylic acid

6-[4-(4-fluorophenoxy)phenyl]-4-(3-formylindol-1-yl)pyridine-2-carboxylic acid (PubChem CID 139382257) has the molecular formula C27H17FN2O4 and a molecular weight of 452.44 g/mol. Its IUPAC name is 6-[4-(4-fluorophenoxy)phenyl]-4-(3-formylindol-1-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(4-fluorophenoxy)phenyl]-4-(3-formylindol-1-yl)pyridine-2-carboxylic acid
PubChem CID139382257
Molecular FormulaC27H17FN2O4
Molecular Weight452.44 g/mol
Exact Mass452.12
IUPAC Name6-[4-(4-fluorophenoxy)phenyl]-4-(3-formylindol-1-yl)pyridine-2-carboxylic acid
SMILESO=Cc1cn(-c2cc(C(=O)O)nc(-c3ccc(Oc4ccc(F)cc4)cc3)c2)c2ccccc12
InChIInChI=1S/C27H17FN2O4/c28-19-7-11-22(12-8-19)34-21-9-5-17(6-10-21)24-13-20(14-25(29-24)27(32)33)30-15-18(16-31)23-3-1-2-4-26(23)30/h1-16H,(H,32,33)
InChIKeyNWTLZXUNAMUHLY-UHFFFAOYSA-N
XLogP6.13
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.44
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-fluorophenoxy)phenyl]-4-(3-formylindol-1-yl)pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-(4-fluorophenoxy)phenyl]-4-(3-formylindol-1-yl)pyridine-2-carboxylic acid (CID 139382257) is 6-[4-(4-fluorophenoxy)phenyl]-4-(3-formylindol-1-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-(4-fluorophenoxy)phenyl]-4-(3-formylindol-1-yl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-(4-fluorophenoxy)phenyl]-4-(3-formylindol-1-yl)pyridine-2-carboxylic acid is O=Cc1cn(-c2cc(C(=O)O)nc(-c3ccc(Oc4ccc(F)cc4)cc3)c2)c2ccccc12.
What is the InChIKey of 6-[4-(4-fluorophenoxy)phenyl]-4-(3-formylindol-1-yl)pyridine-2-carboxylic acid?
The InChIKey is NWTLZXUNAMUHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17FN2O4/c28-19-7-11-22(12-8-19)34-21-9-5-17(6-10-21)24-13-20(14-25(29-24)27(32)33)30-15-18(16-31)23-3-1-2-4-26(23)30/h1-16H,(H,32,33).
What are the key properties of 6-[4-(4-fluorophenoxy)phenyl]-4-(3-formylindol-1-yl)pyridine-2-carboxylic acid?
6-[4-(4-fluorophenoxy)phenyl]-4-(3-formylindol-1-yl)pyridine-2-carboxylic acid has a molecular weight of 452.44 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-fluorophenoxy)phenyl]-4-(3-formylindol-1-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 139382257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).