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

C17H11FN2O2 — CID 58437268

IUPAC4-(3-cyano-6-fluoro-5-methylindol-1-yl)benzoic acid
SMILESCc1cc2c(C#N)cn(-c3ccc(C(=O)O)cc3)c2cc1F
InChIInChI=1S/C17H11FN2O2/c1-10-6-14-12(8-19)9-20(16(14)7-15(10)18)13-4-2-11(3-5-13)17(21)22/h2-7,9H,1H3,(H,21,22)
InChIKeyYUNISFPCLIYKQL-UHFFFAOYSA-N
MW294.29 g/mol
LogP3.65
Rot. Bonds2

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

4-(3-cyano-6-fluoro-5-methylindol-1-yl)benzoic acid (PubChem CID 58437268) has the molecular formula C17H11FN2O2 and a molecular weight of 294.29 g/mol. Its IUPAC name is 4-(3-cyano-6-fluoro-5-methylindol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-cyano-6-fluoro-5-methylindol-1-yl)benzoic acid
PubChem CID58437268
Molecular FormulaC17H11FN2O2
Molecular Weight294.29 g/mol
Exact Mass294.08
IUPAC Name4-(3-cyano-6-fluoro-5-methylindol-1-yl)benzoic acid
SMILESCc1cc2c(C#N)cn(-c3ccc(C(=O)O)cc3)c2cc1F
InChIInChI=1S/C17H11FN2O2/c1-10-6-14-12(8-19)9-20(16(14)7-15(10)18)13-4-2-11(3-5-13)17(21)22/h2-7,9H,1H3,(H,21,22)
InChIKeyYUNISFPCLIYKQL-UHFFFAOYSA-N
XLogP3.65
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-6-fluoro-5-methylindol-1-yl)benzoic acid?
The IUPAC name of 4-(3-cyano-6-fluoro-5-methylindol-1-yl)benzoic acid (CID 58437268) is 4-(3-cyano-6-fluoro-5-methylindol-1-yl)benzoic acid.
What is the SMILES notation for 4-(3-cyano-6-fluoro-5-methylindol-1-yl)benzoic acid?
The canonical SMILES for 4-(3-cyano-6-fluoro-5-methylindol-1-yl)benzoic acid is Cc1cc2c(C#N)cn(-c3ccc(C(=O)O)cc3)c2cc1F.
What is the InChIKey of 4-(3-cyano-6-fluoro-5-methylindol-1-yl)benzoic acid?
The InChIKey is YUNISFPCLIYKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O2/c1-10-6-14-12(8-19)9-20(16(14)7-15(10)18)13-4-2-11(3-5-13)17(21)22/h2-7,9H,1H3,(H,21,22).
What are the key properties of 4-(3-cyano-6-fluoro-5-methylindol-1-yl)benzoic acid?
4-(3-cyano-6-fluoro-5-methylindol-1-yl)benzoic acid has a molecular weight of 294.29 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-6-fluoro-5-methylindol-1-yl)benzoic acid is sourced from PubChem (CID 58437268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).