(4-cyanoindol-1-yl) butanoate

C13H12N2O2 — CID 142782018

IUPAC(4-cyanoindol-1-yl) butanoate
SMILESCCCC(=O)On1ccc2c(C#N)cccc21
InChIInChI=1S/C13H12N2O2/c1-2-4-13(16)17-15-8-7-11-10(9-14)5-3-6-12(11)15/h3,5-8H,2,4H2,1H3
InChIKeyUZZOLXSIVNWUTR-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.27
Rot. Bonds3

About (4-cyanoindol-1-yl) butanoate

(4-cyanoindol-1-yl) butanoate (PubChem CID 142782018) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is (4-cyanoindol-1-yl) butanoate.

Molecular Properties

Compound Name(4-cyanoindol-1-yl) butanoate
PubChem CID142782018
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name(4-cyanoindol-1-yl) butanoate
SMILESCCCC(=O)On1ccc2c(C#N)cccc21
InChIInChI=1S/C13H12N2O2/c1-2-4-13(16)17-15-8-7-11-10(9-14)5-3-6-12(11)15/h3,5-8H,2,4H2,1H3
InChIKeyUZZOLXSIVNWUTR-UHFFFAOYSA-N
XLogP2.27
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-cyanoindol-1-yl) butanoate?
The IUPAC name of (4-cyanoindol-1-yl) butanoate (CID 142782018) is (4-cyanoindol-1-yl) butanoate.
What is the SMILES notation for (4-cyanoindol-1-yl) butanoate?
The canonical SMILES for (4-cyanoindol-1-yl) butanoate is CCCC(=O)On1ccc2c(C#N)cccc21.
What is the InChIKey of (4-cyanoindol-1-yl) butanoate?
The InChIKey is UZZOLXSIVNWUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-4-13(16)17-15-8-7-11-10(9-14)5-3-6-12(11)15/h3,5-8H,2,4H2,1H3.
What are the key properties of (4-cyanoindol-1-yl) butanoate?
(4-cyanoindol-1-yl) butanoate has a molecular weight of 228.25 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanoindol-1-yl) butanoate is sourced from PubChem (CID 142782018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).