3-acetyl-1-(2-fluoroethyl)indole-5-carbonitrile

C13H11FN2O — CID 118447182

IUPAC3-acetyl-1-(2-fluoroethyl)indole-5-carbonitrile
SMILESCC(=O)c1cn(CCF)c2ccc(C#N)cc12
InChIInChI=1S/C13H11FN2O/c1-9(17)12-8-16(5-4-14)13-3-2-10(7-15)6-11(12)13/h2-3,6,8H,4-5H2,1H3
InChIKeyORZYBERRCKLDNU-UHFFFAOYSA-N
MW230.24 g/mol
LogP2.69
Rot. Bonds3

About 3-acetyl-1-(2-fluoroethyl)indole-5-carbonitrile

3-acetyl-1-(2-fluoroethyl)indole-5-carbonitrile (PubChem CID 118447182) has the molecular formula C13H11FN2O and a molecular weight of 230.24 g/mol. Its IUPAC name is 3-acetyl-1-(2-fluoroethyl)indole-5-carbonitrile.

Molecular Properties

Compound Name3-acetyl-1-(2-fluoroethyl)indole-5-carbonitrile
PubChem CID118447182
Molecular FormulaC13H11FN2O
Molecular Weight230.24 g/mol
Exact Mass230.09
IUPAC Name3-acetyl-1-(2-fluoroethyl)indole-5-carbonitrile
SMILESCC(=O)c1cn(CCF)c2ccc(C#N)cc12
InChIInChI=1S/C13H11FN2O/c1-9(17)12-8-16(5-4-14)13-3-2-10(7-15)6-11(12)13/h2-3,6,8H,4-5H2,1H3
InChIKeyORZYBERRCKLDNU-UHFFFAOYSA-N
XLogP2.69
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(2-fluoroethyl)indole-5-carbonitrile?
The IUPAC name of 3-acetyl-1-(2-fluoroethyl)indole-5-carbonitrile (CID 118447182) is 3-acetyl-1-(2-fluoroethyl)indole-5-carbonitrile.
What is the SMILES notation for 3-acetyl-1-(2-fluoroethyl)indole-5-carbonitrile?
The canonical SMILES for 3-acetyl-1-(2-fluoroethyl)indole-5-carbonitrile is CC(=O)c1cn(CCF)c2ccc(C#N)cc12.
What is the InChIKey of 3-acetyl-1-(2-fluoroethyl)indole-5-carbonitrile?
The InChIKey is ORZYBERRCKLDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O/c1-9(17)12-8-16(5-4-14)13-3-2-10(7-15)6-11(12)13/h2-3,6,8H,4-5H2,1H3.
What are the key properties of 3-acetyl-1-(2-fluoroethyl)indole-5-carbonitrile?
3-acetyl-1-(2-fluoroethyl)indole-5-carbonitrile has a molecular weight of 230.24 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(2-fluoroethyl)indole-5-carbonitrile is sourced from PubChem (CID 118447182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).