4-(3-cyano-6-fluoro-5-hydroxyindol-1-yl)benzoic acid

C16H9FN2O3 — CID 58437488

IUPAC4-(3-cyano-6-fluoro-5-hydroxyindol-1-yl)benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)c2cc(F)c(O)cc12
InChIInChI=1S/C16H9FN2O3/c17-13-6-14-12(5-15(13)20)10(7-18)8-19(14)11-3-1-9(2-4-11)16(21)22/h1-6,8,20H,(H,21,22)
InChIKeyGFVCYAYBSHQWJV-UHFFFAOYSA-N
MW296.26 g/mol
LogP3.05
Rot. Bonds2

About 4-(3-cyano-6-fluoro-5-hydroxyindol-1-yl)benzoic acid

4-(3-cyano-6-fluoro-5-hydroxyindol-1-yl)benzoic acid (PubChem CID 58437488) has the molecular formula C16H9FN2O3 and a molecular weight of 296.26 g/mol. Its IUPAC name is 4-(3-cyano-6-fluoro-5-hydroxyindol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-cyano-6-fluoro-5-hydroxyindol-1-yl)benzoic acid
PubChem CID58437488
Molecular FormulaC16H9FN2O3
Molecular Weight296.26 g/mol
Exact Mass296.06
IUPAC Name4-(3-cyano-6-fluoro-5-hydroxyindol-1-yl)benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)c2cc(F)c(O)cc12
InChIInChI=1S/C16H9FN2O3/c17-13-6-14-12(5-15(13)20)10(7-18)8-19(14)11-3-1-9(2-4-11)16(21)22/h1-6,8,20H,(H,21,22)
InChIKeyGFVCYAYBSHQWJV-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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Related Compounds

4-(3-cyano-5-ethoxy-6-fluoroindol-1-yl)benzoic acid
CID 58437294
4-[3-cyano-5-(difluoromethoxy)indol-1-yl]benzoic acid
CID 58437516
4-(3-cyano-5-hydroxy-6-methylindol-1-yl)-2-hydroxybenzoic acid
CID 58437302
4-(3-cyano-5-fluoroindol-1-yl)-2-hydroxybenzoic acid
CID 25020793
5,6-dihydroxy-1-(4-methoxyphenyl)indole-3-carbonitrile
CID 71176607
ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoate
CID 58437226
4-(4-cyano-2,3-dimethylpyrrol-1-yl)benzoic acid
CID 59477723
4-(6-chloro-3-cyano-5-hydroxyindol-1-yl)-2-ethylbenzoic acid;4-[6-chloro-3-cyano-5-(trifluoromethylsulfonyloxy)indol-1-yl]benzoic acid
CID 157259996
4-(3-cyanoindol-1-yl)-2-hydroxybenzoic acid
CID 58437243
4-(3-cyano-5-phenylindol-1-yl)-2-hydroxybenzoic acid
CID 58437277
4-[3-cyano-5-[(4-methylsulfonylphenyl)methoxy]indol-1-yl]benzoic acid
CID 58437388
4-[3-cyano-6-(3-hydroxypropoxy)indol-1-yl]-2-hydroxybenzoic acid
CID 58437404

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-6-fluoro-5-hydroxyindol-1-yl)benzoic acid?
The IUPAC name of 4-(3-cyano-6-fluoro-5-hydroxyindol-1-yl)benzoic acid (CID 58437488) is 4-(3-cyano-6-fluoro-5-hydroxyindol-1-yl)benzoic acid.
What is the SMILES notation for 4-(3-cyano-6-fluoro-5-hydroxyindol-1-yl)benzoic acid?
The canonical SMILES for 4-(3-cyano-6-fluoro-5-hydroxyindol-1-yl)benzoic acid is N#Cc1cn(-c2ccc(C(=O)O)cc2)c2cc(F)c(O)cc12.
What is the InChIKey of 4-(3-cyano-6-fluoro-5-hydroxyindol-1-yl)benzoic acid?
The InChIKey is GFVCYAYBSHQWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN2O3/c17-13-6-14-12(5-15(13)20)10(7-18)8-19(14)11-3-1-9(2-4-11)16(21)22/h1-6,8,20H,(H,21,22).
What are the key properties of 4-(3-cyano-6-fluoro-5-hydroxyindol-1-yl)benzoic acid?
4-(3-cyano-6-fluoro-5-hydroxyindol-1-yl)benzoic 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-6-fluoro-5-hydroxyindol-1-yl)benzoic acid is sourced from PubChem (CID 58437488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).