ethyl 2-(3-cyanoindol-1-yl)acetate

C13H12N2O2 — CID 951799

IUPACethyl 2-(3-cyanoindol-1-yl)acetate
SMILESCCOC(=O)Cn1cc(C#N)c2ccccc21
InChIInChI=1S/C13H12N2O2/c1-2-17-13(16)9-15-8-10(7-14)11-5-3-4-6-12(11)15/h3-6,8H,2,9H2,1H3
InChIKeyCFWYDUZBCAXYFF-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.08
Rot. Bonds3

About ethyl 2-(3-cyanoindol-1-yl)acetate

ethyl 2-(3-cyanoindol-1-yl)acetate (PubChem CID 951799) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is ethyl 2-(3-cyanoindol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-cyanoindol-1-yl)acetate
PubChem CID951799
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Nameethyl 2-(3-cyanoindol-1-yl)acetate
SMILESCCOC(=O)Cn1cc(C#N)c2ccccc21
InChIInChI=1S/C13H12N2O2/c1-2-17-13(16)9-15-8-10(7-14)11-5-3-4-6-12(11)15/h3-6,8H,2,9H2,1H3
InChIKeyCFWYDUZBCAXYFF-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyanoindol-1-yl)acetate?
The IUPAC name of ethyl 2-(3-cyanoindol-1-yl)acetate (CID 951799) is ethyl 2-(3-cyanoindol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-cyanoindol-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-cyanoindol-1-yl)acetate is CCOC(=O)Cn1cc(C#N)c2ccccc21.
What is the InChIKey of ethyl 2-(3-cyanoindol-1-yl)acetate?
The InChIKey is CFWYDUZBCAXYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-17-13(16)9-15-8-10(7-14)11-5-3-4-6-12(11)15/h3-6,8H,2,9H2,1H3.
What are the key properties of ethyl 2-(3-cyanoindol-1-yl)acetate?
ethyl 2-(3-cyanoindol-1-yl)acetate has a molecular weight of 228.25 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyanoindol-1-yl)acetate is sourced from PubChem (CID 951799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).