ethyl 3-(6-chloro-1H-indol-2-yl)-3-cyanopropanoate

C14H13ClN2O2 — CID 20536611

IUPACethyl 3-(6-chloro-1H-indol-2-yl)-3-cyanopropanoate
SMILESCCOC(=O)CC(C#N)c1cc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C14H13ClN2O2/c1-2-19-14(18)6-10(8-16)12-5-9-3-4-11(15)7-13(9)17-12/h3-5,7,10,17H,2,6H2,1H3
InChIKeyXZNSGGFYCSOUMD-UHFFFAOYSA-N
MW276.72 g/mol
LogP3.38
Rot. Bonds4

About ethyl 3-(6-chloro-1H-indol-2-yl)-3-cyanopropanoate

ethyl 3-(6-chloro-1H-indol-2-yl)-3-cyanopropanoate (PubChem CID 20536611) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is ethyl 3-(6-chloro-1H-indol-2-yl)-3-cyanopropanoate.

Molecular Properties

Compound Nameethyl 3-(6-chloro-1H-indol-2-yl)-3-cyanopropanoate
PubChem CID20536611
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Nameethyl 3-(6-chloro-1H-indol-2-yl)-3-cyanopropanoate
SMILESCCOC(=O)CC(C#N)c1cc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C14H13ClN2O2/c1-2-19-14(18)6-10(8-16)12-5-9-3-4-11(15)7-13(9)17-12/h3-5,7,10,17H,2,6H2,1H3
InChIKeyXZNSGGFYCSOUMD-UHFFFAOYSA-N
XLogP3.38
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-chloro-1H-indol-2-yl)-3-cyanopropanoate?
The IUPAC name of ethyl 3-(6-chloro-1H-indol-2-yl)-3-cyanopropanoate (CID 20536611) is ethyl 3-(6-chloro-1H-indol-2-yl)-3-cyanopropanoate.
What is the SMILES notation for ethyl 3-(6-chloro-1H-indol-2-yl)-3-cyanopropanoate?
The canonical SMILES for ethyl 3-(6-chloro-1H-indol-2-yl)-3-cyanopropanoate is CCOC(=O)CC(C#N)c1cc2ccc(Cl)cc2[nH]1.
What is the InChIKey of ethyl 3-(6-chloro-1H-indol-2-yl)-3-cyanopropanoate?
The InChIKey is XZNSGGFYCSOUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-2-19-14(18)6-10(8-16)12-5-9-3-4-11(15)7-13(9)17-12/h3-5,7,10,17H,2,6H2,1H3.
What are the key properties of ethyl 3-(6-chloro-1H-indol-2-yl)-3-cyanopropanoate?
ethyl 3-(6-chloro-1H-indol-2-yl)-3-cyanopropanoate has a molecular weight of 276.72 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-chloro-1H-indol-2-yl)-3-cyanopropanoate is sourced from PubChem (CID 20536611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).