methyl 3-(cyanomethyl)-4-fluoroindole-1-carboxylate

C12H9FN2O2 — CID 13499083

IUPACmethyl 3-(cyanomethyl)-4-fluoroindole-1-carboxylate
SMILESCOC(=O)n1cc(CC#N)c2c(F)cccc21
InChIInChI=1S/C12H9FN2O2/c1-17-12(16)15-7-8(5-6-14)11-9(13)3-2-4-10(11)15/h2-4,7H,5H2,1H3
InChIKeyDFWPIGZKQYPHQZ-UHFFFAOYSA-N
MW232.21 g/mol
LogP2.46
Rot. Bonds1

About methyl 3-(cyanomethyl)-4-fluoroindole-1-carboxylate

methyl 3-(cyanomethyl)-4-fluoroindole-1-carboxylate (PubChem CID 13499083) has the molecular formula C12H9FN2O2 and a molecular weight of 232.21 g/mol. Its IUPAC name is methyl 3-(cyanomethyl)-4-fluoroindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(cyanomethyl)-4-fluoroindole-1-carboxylate
PubChem CID13499083
Molecular FormulaC12H9FN2O2
Molecular Weight232.21 g/mol
Exact Mass232.06
IUPAC Namemethyl 3-(cyanomethyl)-4-fluoroindole-1-carboxylate
SMILESCOC(=O)n1cc(CC#N)c2c(F)cccc21
InChIInChI=1S/C12H9FN2O2/c1-17-12(16)15-7-8(5-6-14)11-9(13)3-2-4-10(11)15/h2-4,7H,5H2,1H3
InChIKeyDFWPIGZKQYPHQZ-UHFFFAOYSA-N
XLogP2.46
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyanomethyl)-4-fluoroindole-1-carboxylate?
The IUPAC name of methyl 3-(cyanomethyl)-4-fluoroindole-1-carboxylate (CID 13499083) is methyl 3-(cyanomethyl)-4-fluoroindole-1-carboxylate.
What is the SMILES notation for methyl 3-(cyanomethyl)-4-fluoroindole-1-carboxylate?
The canonical SMILES for methyl 3-(cyanomethyl)-4-fluoroindole-1-carboxylate is COC(=O)n1cc(CC#N)c2c(F)cccc21.
What is the InChIKey of methyl 3-(cyanomethyl)-4-fluoroindole-1-carboxylate?
The InChIKey is DFWPIGZKQYPHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2/c1-17-12(16)15-7-8(5-6-14)11-9(13)3-2-4-10(11)15/h2-4,7H,5H2,1H3.
What are the key properties of methyl 3-(cyanomethyl)-4-fluoroindole-1-carboxylate?
methyl 3-(cyanomethyl)-4-fluoroindole-1-carboxylate has a molecular weight of 232.21 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyanomethyl)-4-fluoroindole-1-carboxylate is sourced from PubChem (CID 13499083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).