(4-cyanoindol-1-yl) propanoate

C12H10N2O2 — CID 142782019

IUPAC(4-cyanoindol-1-yl) propanoate
SMILESCCC(=O)On1ccc2c(C#N)cccc21
InChIInChI=1S/C12H10N2O2/c1-2-12(15)16-14-7-6-10-9(8-13)4-3-5-11(10)14/h3-7H,2H2,1H3
InChIKeyBAHFOHXMKOYPRE-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.88
Rot. Bonds2

About (4-cyanoindol-1-yl) propanoate

(4-cyanoindol-1-yl) propanoate (PubChem CID 142782019) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is (4-cyanoindol-1-yl) propanoate.

Molecular Properties

Compound Name(4-cyanoindol-1-yl) propanoate
PubChem CID142782019
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name(4-cyanoindol-1-yl) propanoate
SMILESCCC(=O)On1ccc2c(C#N)cccc21
InChIInChI=1S/C12H10N2O2/c1-2-12(15)16-14-7-6-10-9(8-13)4-3-5-11(10)14/h3-7H,2H2,1H3
InChIKeyBAHFOHXMKOYPRE-UHFFFAOYSA-N
XLogP1.88
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.88
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) propanoate?
The IUPAC name of (4-cyanoindol-1-yl) propanoate (CID 142782019) is (4-cyanoindol-1-yl) propanoate.
What is the SMILES notation for (4-cyanoindol-1-yl) propanoate?
The canonical SMILES for (4-cyanoindol-1-yl) propanoate is CCC(=O)On1ccc2c(C#N)cccc21.
What is the InChIKey of (4-cyanoindol-1-yl) propanoate?
The InChIKey is BAHFOHXMKOYPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-2-12(15)16-14-7-6-10-9(8-13)4-3-5-11(10)14/h3-7H,2H2,1H3.
What are the key properties of (4-cyanoindol-1-yl) propanoate?
(4-cyanoindol-1-yl) propanoate has a molecular weight of 214.22 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanoindol-1-yl) propanoate is sourced from PubChem (CID 142782019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).