4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoic acid

C16H8F2N2O3 — CID 25052183

IUPAC4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)c(O)c2)c2cc(F)c(F)cc12
InChIInChI=1S/C16H8F2N2O3/c17-12-4-11-8(6-19)7-20(14(11)5-13(12)18)9-1-2-10(16(22)23)15(21)3-9/h1-5,7,21H,(H,22,23)
InChIKeyXOTXQKAIMHHNNN-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.18
Rot. Bonds2

About 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoic acid

4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoic acid (PubChem CID 25052183) has the molecular formula C16H8F2N2O3 and a molecular weight of 314.25 g/mol. Its IUPAC name is 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoic acid
PubChem CID25052183
Molecular FormulaC16H8F2N2O3
Molecular Weight314.25 g/mol
Exact Mass314.05
IUPAC Name4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)c(O)c2)c2cc(F)c(F)cc12
InChIInChI=1S/C16H8F2N2O3/c17-12-4-11-8(6-19)7-20(14(11)5-13(12)18)9-1-2-10(16(22)23)15(21)3-9/h1-5,7,21H,(H,22,23)
InChIKeyXOTXQKAIMHHNNN-UHFFFAOYSA-N
XLogP3.18
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoic acid?
The IUPAC name of 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoic acid (CID 25052183) is 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoic acid.
What is the SMILES notation for 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoic acid?
The canonical SMILES for 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoic acid is N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)c2cc(F)c(F)cc12.
What is the InChIKey of 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoic acid?
The InChIKey is XOTXQKAIMHHNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F2N2O3/c17-12-4-11-8(6-19)7-20(14(11)5-13(12)18)9-1-2-10(16(22)23)15(21)3-9/h1-5,7,21H,(H,22,23).
What are the key properties of 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoic acid?
4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoic acid has a molecular weight of 314.25 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoic acid is sourced from PubChem (CID 25052183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).