3-(4-fluoro-1H-indol-3-yl)-3-hydroxypropanenitrile

C11H9FN2O — CID 131624140

IUPAC3-(4-fluoro-1H-indol-3-yl)-3-hydroxypropanenitrile
SMILESN#CCC(O)c1c[nH]c2cccc(F)c12
InChIInChI=1S/C11H9FN2O/c12-8-2-1-3-9-11(8)7(6-14-9)10(15)4-5-13/h1-3,6,10,14-15H,4H2
InChIKeyXMSUGRCYQFVRGK-UHFFFAOYSA-N
MW204.20 g/mol
LogP2.25
Rot. Bonds2

About 3-(4-fluoro-1H-indol-3-yl)-3-hydroxypropanenitrile

3-(4-fluoro-1H-indol-3-yl)-3-hydroxypropanenitrile (PubChem CID 131624140) has the molecular formula C11H9FN2O and a molecular weight of 204.20 g/mol. Its IUPAC name is 3-(4-fluoro-1H-indol-3-yl)-3-hydroxypropanenitrile.

Molecular Properties

Compound Name3-(4-fluoro-1H-indol-3-yl)-3-hydroxypropanenitrile
PubChem CID131624140
Molecular FormulaC11H9FN2O
Molecular Weight204.20 g/mol
Exact Mass204.07
IUPAC Name3-(4-fluoro-1H-indol-3-yl)-3-hydroxypropanenitrile
SMILESN#CCC(O)c1c[nH]c2cccc(F)c12
InChIInChI=1S/C11H9FN2O/c12-8-2-1-3-9-11(8)7(6-14-9)10(15)4-5-13/h1-3,6,10,14-15H,4H2
InChIKeyXMSUGRCYQFVRGK-UHFFFAOYSA-N
XLogP2.25
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-1H-indol-3-yl)-3-hydroxypropanenitrile?
The IUPAC name of 3-(4-fluoro-1H-indol-3-yl)-3-hydroxypropanenitrile (CID 131624140) is 3-(4-fluoro-1H-indol-3-yl)-3-hydroxypropanenitrile.
What is the SMILES notation for 3-(4-fluoro-1H-indol-3-yl)-3-hydroxypropanenitrile?
The canonical SMILES for 3-(4-fluoro-1H-indol-3-yl)-3-hydroxypropanenitrile is N#CCC(O)c1c[nH]c2cccc(F)c12.
What is the InChIKey of 3-(4-fluoro-1H-indol-3-yl)-3-hydroxypropanenitrile?
The InChIKey is XMSUGRCYQFVRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O/c12-8-2-1-3-9-11(8)7(6-14-9)10(15)4-5-13/h1-3,6,10,14-15H,4H2.
What are the key properties of 3-(4-fluoro-1H-indol-3-yl)-3-hydroxypropanenitrile?
3-(4-fluoro-1H-indol-3-yl)-3-hydroxypropanenitrile has a molecular weight of 204.20 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-1H-indol-3-yl)-3-hydroxypropanenitrile is sourced from PubChem (CID 131624140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).