ethyl 5-(2-cyanoethyl)-1H-indole-2-carboxylate

C14H14N2O2 — CID 70096807

IUPACethyl 5-(2-cyanoethyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(CCC#N)ccc2[nH]1
InChIInChI=1S/C14H14N2O2/c1-2-18-14(17)13-9-11-8-10(4-3-7-15)5-6-12(11)16-13/h5-6,8-9,16H,2-4H2,1H3
InChIKeyDXLDJPHYAPPYON-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.80
Rot. Bonds4

About ethyl 5-(2-cyanoethyl)-1H-indole-2-carboxylate

ethyl 5-(2-cyanoethyl)-1H-indole-2-carboxylate (PubChem CID 70096807) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is ethyl 5-(2-cyanoethyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-cyanoethyl)-1H-indole-2-carboxylate
PubChem CID70096807
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Nameethyl 5-(2-cyanoethyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(CCC#N)ccc2[nH]1
InChIInChI=1S/C14H14N2O2/c1-2-18-14(17)13-9-11-8-10(4-3-7-15)5-6-12(11)16-13/h5-6,8-9,16H,2-4H2,1H3
InChIKeyDXLDJPHYAPPYON-UHFFFAOYSA-N
XLogP2.80
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-cyanoethyl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-(2-cyanoethyl)-1H-indole-2-carboxylate (CID 70096807) is ethyl 5-(2-cyanoethyl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-(2-cyanoethyl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-(2-cyanoethyl)-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(CCC#N)ccc2[nH]1.
What is the InChIKey of ethyl 5-(2-cyanoethyl)-1H-indole-2-carboxylate?
The InChIKey is DXLDJPHYAPPYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-2-18-14(17)13-9-11-8-10(4-3-7-15)5-6-12(11)16-13/h5-6,8-9,16H,2-4H2,1H3.
What are the key properties of ethyl 5-(2-cyanoethyl)-1H-indole-2-carboxylate?
ethyl 5-(2-cyanoethyl)-1H-indole-2-carboxylate has a molecular weight of 242.28 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-cyanoethyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 70096807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).