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

C27H16FN3O3 — CID 117094751

IUPAC4-[4-(4-fluorophenoxy)phenyl]-6-(4-isocyanoindol-1-yl)pyridine-2-carboxylic acid
SMILES[C-]#[N+]c1cccc2c1ccn2-c1cc(-c2ccc(Oc3ccc(F)cc3)cc2)cc(C(=O)O)n1
InChIInChI=1S/C27H16FN3O3/c1-29-23-3-2-4-25-22(23)13-14-31(25)26-16-18(15-24(30-26)27(32)33)17-5-9-20(10-6-17)34-21-11-7-19(28)8-12-21/h2-16H,(H,32,33)
InChIKeyIPBFCVDIVUYWKQ-UHFFFAOYSA-N
MW449.44 g/mol
LogP6.87
Rot. Bonds5

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

4-[4-(4-fluorophenoxy)phenyl]-6-(4-isocyanoindol-1-yl)pyridine-2-carboxylic acid (PubChem CID 117094751) has the molecular formula C27H16FN3O3 and a molecular weight of 449.44 g/mol. Its IUPAC name is 4-[4-(4-fluorophenoxy)phenyl]-6-(4-isocyanoindol-1-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-fluorophenoxy)phenyl]-6-(4-isocyanoindol-1-yl)pyridine-2-carboxylic acid
PubChem CID117094751
Molecular FormulaC27H16FN3O3
Molecular Weight449.44 g/mol
Exact Mass449.12
IUPAC Name4-[4-(4-fluorophenoxy)phenyl]-6-(4-isocyanoindol-1-yl)pyridine-2-carboxylic acid
SMILES[C-]#[N+]c1cccc2c1ccn2-c1cc(-c2ccc(Oc3ccc(F)cc3)cc2)cc(C(=O)O)n1
InChIInChI=1S/C27H16FN3O3/c1-29-23-3-2-4-25-22(23)13-14-31(25)26-16-18(15-24(30-26)27(32)33)17-5-9-20(10-6-17)34-21-11-7-19(28)8-12-21/h2-16H,(H,32,33)
InChIKeyIPBFCVDIVUYWKQ-UHFFFAOYSA-N
XLogP6.87
TPSA68.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.44
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenoxy)phenyl]-6-(4-isocyanoindol-1-yl)pyridine-2-carboxylic acid?
The IUPAC name of 4-[4-(4-fluorophenoxy)phenyl]-6-(4-isocyanoindol-1-yl)pyridine-2-carboxylic acid (CID 117094751) is 4-[4-(4-fluorophenoxy)phenyl]-6-(4-isocyanoindol-1-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-(4-fluorophenoxy)phenyl]-6-(4-isocyanoindol-1-yl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-(4-fluorophenoxy)phenyl]-6-(4-isocyanoindol-1-yl)pyridine-2-carboxylic acid is [C-]#[N+]c1cccc2c1ccn2-c1cc(-c2ccc(Oc3ccc(F)cc3)cc2)cc(C(=O)O)n1.
What is the InChIKey of 4-[4-(4-fluorophenoxy)phenyl]-6-(4-isocyanoindol-1-yl)pyridine-2-carboxylic acid?
The InChIKey is IPBFCVDIVUYWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16FN3O3/c1-29-23-3-2-4-25-22(23)13-14-31(25)26-16-18(15-24(30-26)27(32)33)17-5-9-20(10-6-17)34-21-11-7-19(28)8-12-21/h2-16H,(H,32,33).
What are the key properties of 4-[4-(4-fluorophenoxy)phenyl]-6-(4-isocyanoindol-1-yl)pyridine-2-carboxylic acid?
4-[4-(4-fluorophenoxy)phenyl]-6-(4-isocyanoindol-1-yl)pyridine-2-carboxylic acid has a molecular weight of 449.44 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenoxy)phenyl]-6-(4-isocyanoindol-1-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 117094751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).