4-(3-cyano-5-ethoxy-6-fluoroindol-1-yl)benzoic acid

C18H13FN2O3 — CID 58437294

IUPAC4-(3-cyano-5-ethoxy-6-fluoroindol-1-yl)benzoic acid
SMILESCCOc1cc2c(C#N)cn(-c3ccc(C(=O)O)cc3)c2cc1F
InChIInChI=1S/C18H13FN2O3/c1-2-24-17-7-14-12(9-20)10-21(16(14)8-15(17)19)13-5-3-11(4-6-13)18(22)23/h3-8,10H,2H2,1H3,(H,22,23)
InChIKeyYLMXEOMXEZGPPF-UHFFFAOYSA-N
MW324.31 g/mol
LogP3.74
Rot. Bonds4

About 4-(3-cyano-5-ethoxy-6-fluoroindol-1-yl)benzoic acid

4-(3-cyano-5-ethoxy-6-fluoroindol-1-yl)benzoic acid (PubChem CID 58437294) has the molecular formula C18H13FN2O3 and a molecular weight of 324.31 g/mol. Its IUPAC name is 4-(3-cyano-5-ethoxy-6-fluoroindol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-cyano-5-ethoxy-6-fluoroindol-1-yl)benzoic acid
PubChem CID58437294
Molecular FormulaC18H13FN2O3
Molecular Weight324.31 g/mol
Exact Mass324.09
IUPAC Name4-(3-cyano-5-ethoxy-6-fluoroindol-1-yl)benzoic acid
SMILESCCOc1cc2c(C#N)cn(-c3ccc(C(=O)O)cc3)c2cc1F
InChIInChI=1S/C18H13FN2O3/c1-2-24-17-7-14-12(9-20)10-21(16(14)8-15(17)19)13-5-3-11(4-6-13)18(22)23/h3-8,10H,2H2,1H3,(H,22,23)
InChIKeyYLMXEOMXEZGPPF-UHFFFAOYSA-N
XLogP3.74
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-cyano-6-fluoro-5-hydroxyindol-1-yl)benzoic acid
CID 58437488
ethyl 4-(3-cyano-5-methoxy-6-methylindol-1-yl)benzoate
CID 58437453
ethyl 4-[3-cyano-5-methoxy-6-(trifluoromethylsulfonyloxy)indol-1-yl]benzoate
CID 86639602
4-[3-cyano-5-(difluoromethoxy)indol-1-yl]benzoic acid
CID 58437516
ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoate
CID 58437226
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
ethyl 4-(3-cyano-5-methylindol-1-yl)benzoate
CID 59224858
4-[3-cyano-5-[(4-methylsulfonylphenyl)methoxy]indol-1-yl]benzoic acid
CID 58437388
4-(4-cyano-2,3-dimethylpyrrol-1-yl)benzoic acid
CID 59477723
4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]benzoic acid
CID 145494387
ethyl 4-[3-cyano-5-(methylsulfonylmethyl)indol-1-yl]benzoate
CID 58437251
4-(3-cyano-5-hydroxy-6-methylindol-1-yl)-2-hydroxybenzoic acid
CID 58437302

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-5-ethoxy-6-fluoroindol-1-yl)benzoic acid?
The IUPAC name of 4-(3-cyano-5-ethoxy-6-fluoroindol-1-yl)benzoic acid (CID 58437294) is 4-(3-cyano-5-ethoxy-6-fluoroindol-1-yl)benzoic acid.
What is the SMILES notation for 4-(3-cyano-5-ethoxy-6-fluoroindol-1-yl)benzoic acid?
The canonical SMILES for 4-(3-cyano-5-ethoxy-6-fluoroindol-1-yl)benzoic acid is CCOc1cc2c(C#N)cn(-c3ccc(C(=O)O)cc3)c2cc1F.
What is the InChIKey of 4-(3-cyano-5-ethoxy-6-fluoroindol-1-yl)benzoic acid?
The InChIKey is YLMXEOMXEZGPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O3/c1-2-24-17-7-14-12(9-20)10-21(16(14)8-15(17)19)13-5-3-11(4-6-13)18(22)23/h3-8,10H,2H2,1H3,(H,22,23).
What are the key properties of 4-(3-cyano-5-ethoxy-6-fluoroindol-1-yl)benzoic acid?
4-(3-cyano-5-ethoxy-6-fluoroindol-1-yl)benzoic acid has a molecular weight of 324.31 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-5-ethoxy-6-fluoroindol-1-yl)benzoic acid is sourced from PubChem (CID 58437294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).