2-(5-fluoro-1H-indol-3-yl)butanedinitrile

C12H8FN3 — CID 71490951

IUPAC2-(5-fluoro-1H-indol-3-yl)butanedinitrile
SMILESN#CCC(C#N)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C12H8FN3/c13-9-1-2-12-10(5-9)11(7-16-12)8(6-15)3-4-14/h1-2,5,7-8,16H,3H2
InChIKeyJXZBYIHDTVKXCX-UHFFFAOYSA-N
MW213.21 g/mol
LogP2.83
Rot. Bonds2

About 2-(5-fluoro-1H-indol-3-yl)butanedinitrile

2-(5-fluoro-1H-indol-3-yl)butanedinitrile (PubChem CID 71490951) has the molecular formula C12H8FN3 and a molecular weight of 213.21 g/mol. Its IUPAC name is 2-(5-fluoro-1H-indol-3-yl)butanedinitrile.

Molecular Properties

Compound Name2-(5-fluoro-1H-indol-3-yl)butanedinitrile
PubChem CID71490951
Molecular FormulaC12H8FN3
Molecular Weight213.21 g/mol
Exact Mass213.07
IUPAC Name2-(5-fluoro-1H-indol-3-yl)butanedinitrile
SMILESN#CCC(C#N)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C12H8FN3/c13-9-1-2-12-10(5-9)11(7-16-12)8(6-15)3-4-14/h1-2,5,7-8,16H,3H2
InChIKeyJXZBYIHDTVKXCX-UHFFFAOYSA-N
XLogP2.83
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-1H-indol-3-yl)butanedinitrile?
The IUPAC name of 2-(5-fluoro-1H-indol-3-yl)butanedinitrile (CID 71490951) is 2-(5-fluoro-1H-indol-3-yl)butanedinitrile.
What is the SMILES notation for 2-(5-fluoro-1H-indol-3-yl)butanedinitrile?
The canonical SMILES for 2-(5-fluoro-1H-indol-3-yl)butanedinitrile is N#CCC(C#N)c1c[nH]c2ccc(F)cc12.
What is the InChIKey of 2-(5-fluoro-1H-indol-3-yl)butanedinitrile?
The InChIKey is JXZBYIHDTVKXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3/c13-9-1-2-12-10(5-9)11(7-16-12)8(6-15)3-4-14/h1-2,5,7-8,16H,3H2.
What are the key properties of 2-(5-fluoro-1H-indol-3-yl)butanedinitrile?
2-(5-fluoro-1H-indol-3-yl)butanedinitrile has a molecular weight of 213.21 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-1H-indol-3-yl)butanedinitrile is sourced from PubChem (CID 71490951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).