4-(3-cyano-5-fluoroindol-1-yl)-2-hydroxybenzoic acid

C16H9FN2O3 — CID 25020793

IUPAC4-(3-cyano-5-fluoroindol-1-yl)-2-hydroxybenzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)c(O)c2)c2ccc(F)cc12
InChIInChI=1S/C16H9FN2O3/c17-10-1-4-14-13(5-10)9(7-18)8-19(14)11-2-3-12(16(21)22)15(20)6-11/h1-6,8,20H,(H,21,22)
InChIKeyYKYWZVPCNGLDJU-UHFFFAOYSA-N
MW296.26 g/mol
LogP3.05
Rot. Bonds2

About 4-(3-cyano-5-fluoroindol-1-yl)-2-hydroxybenzoic acid

4-(3-cyano-5-fluoroindol-1-yl)-2-hydroxybenzoic acid (PubChem CID 25020793) has the molecular formula C16H9FN2O3 and a molecular weight of 296.26 g/mol. Its IUPAC name is 4-(3-cyano-5-fluoroindol-1-yl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(3-cyano-5-fluoroindol-1-yl)-2-hydroxybenzoic acid
PubChem CID25020793
Molecular FormulaC16H9FN2O3
Molecular Weight296.26 g/mol
Exact Mass296.06
IUPAC Name4-(3-cyano-5-fluoroindol-1-yl)-2-hydroxybenzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)c(O)c2)c2ccc(F)cc12
InChIInChI=1S/C16H9FN2O3/c17-10-1-4-14-13(5-10)9(7-18)8-19(14)11-2-3-12(16(21)22)15(20)6-11/h1-6,8,20H,(H,21,22)
InChIKeyYKYWZVPCNGLDJU-UHFFFAOYSA-N
XLogP3.05
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-5-fluoroindol-1-yl)-2-hydroxybenzoic acid?
The IUPAC name of 4-(3-cyano-5-fluoroindol-1-yl)-2-hydroxybenzoic acid (CID 25020793) is 4-(3-cyano-5-fluoroindol-1-yl)-2-hydroxybenzoic acid.
What is the SMILES notation for 4-(3-cyano-5-fluoroindol-1-yl)-2-hydroxybenzoic acid?
The canonical SMILES for 4-(3-cyano-5-fluoroindol-1-yl)-2-hydroxybenzoic acid is N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)c2ccc(F)cc12.
What is the InChIKey of 4-(3-cyano-5-fluoroindol-1-yl)-2-hydroxybenzoic acid?
The InChIKey is YKYWZVPCNGLDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN2O3/c17-10-1-4-14-13(5-10)9(7-18)8-19(14)11-2-3-12(16(21)22)15(20)6-11/h1-6,8,20H,(H,21,22).
What are the key properties of 4-(3-cyano-5-fluoroindol-1-yl)-2-hydroxybenzoic acid?
4-(3-cyano-5-fluoroindol-1-yl)-2-hydroxybenzoic acid has a molecular weight of 296.26 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-5-fluoroindol-1-yl)-2-hydroxybenzoic acid is sourced from PubChem (CID 25020793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).