3-(6-fluoro-2-methyl-1H-indol-3-yl)propanenitrile

C12H11FN2 — CID 82491568

IUPAC3-(6-fluoro-2-methyl-1H-indol-3-yl)propanenitrile
SMILESCc1[nH]c2cc(F)ccc2c1CCC#N
InChIInChI=1S/C12H11FN2/c1-8-10(3-2-6-14)11-5-4-9(13)7-12(11)15-8/h4-5,7,15H,2-3H2,1H3
InChIKeyZFAXYNXIMYHUIF-UHFFFAOYSA-N
MW202.23 g/mol
LogP3.07
Rot. Bonds2

About 3-(6-fluoro-2-methyl-1H-indol-3-yl)propanenitrile

3-(6-fluoro-2-methyl-1H-indol-3-yl)propanenitrile (PubChem CID 82491568) has the molecular formula C12H11FN2 and a molecular weight of 202.23 g/mol. Its IUPAC name is 3-(6-fluoro-2-methyl-1H-indol-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(6-fluoro-2-methyl-1H-indol-3-yl)propanenitrile
PubChem CID82491568
Molecular FormulaC12H11FN2
Molecular Weight202.23 g/mol
Exact Mass202.09
IUPAC Name3-(6-fluoro-2-methyl-1H-indol-3-yl)propanenitrile
SMILESCc1[nH]c2cc(F)ccc2c1CCC#N
InChIInChI=1S/C12H11FN2/c1-8-10(3-2-6-14)11-5-4-9(13)7-12(11)15-8/h4-5,7,15H,2-3H2,1H3
InChIKeyZFAXYNXIMYHUIF-UHFFFAOYSA-N
XLogP3.07
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile
CID 82242761
4-(6-fluoro-2-methyl-1H-indol-3-yl)butan-2-one
CID 82493826
N-[2-(6-fluoro-2-methyl-1H-indol-3-yl)ethyl]-2-methylpropan-2-amine
CID 82498821
3-(2-methyl-5-phenyl-1H-indol-3-yl)propanenitrile
CID 82500592
2-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)acetonitrile
CID 82241864
2-[(6-fluoro-2-methyl-1H-indol-3-yl)methyl]cyclopentan-1-ol
CID 84632825
6-fluoro-2-methyl-3-(piperidin-2-ylmethyl)-1H-indole
CID 84632406
3-[2-(2-methyl-1H-indol-3-yl)ethylamino]propanenitrile
CID 115231100
3-[methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]propanenitrile
CID 115231231
3-ethyl-2-methyl-1H-indole-6-carbonitrile
CID 143660635
N-ethyl-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanamine
CID 82494090
4-[methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]butanenitrile
CID 115232046

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-2-methyl-1H-indol-3-yl)propanenitrile?
The IUPAC name of 3-(6-fluoro-2-methyl-1H-indol-3-yl)propanenitrile (CID 82491568) is 3-(6-fluoro-2-methyl-1H-indol-3-yl)propanenitrile.
What is the SMILES notation for 3-(6-fluoro-2-methyl-1H-indol-3-yl)propanenitrile?
The canonical SMILES for 3-(6-fluoro-2-methyl-1H-indol-3-yl)propanenitrile is Cc1[nH]c2cc(F)ccc2c1CCC#N.
What is the InChIKey of 3-(6-fluoro-2-methyl-1H-indol-3-yl)propanenitrile?
The InChIKey is ZFAXYNXIMYHUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2/c1-8-10(3-2-6-14)11-5-4-9(13)7-12(11)15-8/h4-5,7,15H,2-3H2,1H3.
What are the key properties of 3-(6-fluoro-2-methyl-1H-indol-3-yl)propanenitrile?
3-(6-fluoro-2-methyl-1H-indol-3-yl)propanenitrile has a molecular weight of 202.23 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-2-methyl-1H-indol-3-yl)propanenitrile is sourced from PubChem (CID 82491568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).