ethyl 3-(2,2-dicyanoethyl)-5-fluoro-1H-indole-2-carboxylate

C15H12FN3O2 — CID 10613118

IUPACethyl 3-(2,2-dicyanoethyl)-5-fluoro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(F)cc2c1CC(C#N)C#N
InChIInChI=1S/C15H12FN3O2/c1-2-21-15(20)14-12(5-9(7-17)8-18)11-6-10(16)3-4-13(11)19-14/h3-4,6,9,19H,2,5H2,1H3
InChIKeyJSIXYADKGRVTOG-UHFFFAOYSA-N
MW285.28 g/mol
LogP2.69
Rot. Bonds4

About ethyl 3-(2,2-dicyanoethyl)-5-fluoro-1H-indole-2-carboxylate

ethyl 3-(2,2-dicyanoethyl)-5-fluoro-1H-indole-2-carboxylate (PubChem CID 10613118) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is ethyl 3-(2,2-dicyanoethyl)-5-fluoro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,2-dicyanoethyl)-5-fluoro-1H-indole-2-carboxylate
PubChem CID10613118
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Nameethyl 3-(2,2-dicyanoethyl)-5-fluoro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(F)cc2c1CC(C#N)C#N
InChIInChI=1S/C15H12FN3O2/c1-2-21-15(20)14-12(5-9(7-17)8-18)11-6-10(16)3-4-13(11)19-14/h3-4,6,9,19H,2,5H2,1H3
InChIKeyJSIXYADKGRVTOG-UHFFFAOYSA-N
XLogP2.69
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2-dicyanoethyl)-5-fluoro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-(2,2-dicyanoethyl)-5-fluoro-1H-indole-2-carboxylate (CID 10613118) is ethyl 3-(2,2-dicyanoethyl)-5-fluoro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-(2,2-dicyanoethyl)-5-fluoro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-(2,2-dicyanoethyl)-5-fluoro-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(F)cc2c1CC(C#N)C#N.
What is the InChIKey of ethyl 3-(2,2-dicyanoethyl)-5-fluoro-1H-indole-2-carboxylate?
The InChIKey is JSIXYADKGRVTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2/c1-2-21-15(20)14-12(5-9(7-17)8-18)11-6-10(16)3-4-13(11)19-14/h3-4,6,9,19H,2,5H2,1H3.
What are the key properties of ethyl 3-(2,2-dicyanoethyl)-5-fluoro-1H-indole-2-carboxylate?
ethyl 3-(2,2-dicyanoethyl)-5-fluoro-1H-indole-2-carboxylate has a molecular weight of 285.28 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-dicyanoethyl)-5-fluoro-1H-indole-2-carboxylate is sourced from PubChem (CID 10613118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).