4-fluoro-2-[[7-(hydroxymethyl)indol-1-yl]methyl]benzonitrile

C17H13FN2O — CID 107906616

IUPAC4-fluoro-2-[[7-(hydroxymethyl)indol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(F)cc1Cn1ccc2cccc(CO)c21
InChIInChI=1S/C17H13FN2O/c18-16-5-4-13(9-19)15(8-16)10-20-7-6-12-2-1-3-14(11-21)17(12)20/h1-8,21H,10-11H2
InChIKeyWPTHZYAROBUPOZ-UHFFFAOYSA-N
MW280.30 g/mol
LogP3.19
Rot. Bonds3

About 4-fluoro-2-[[7-(hydroxymethyl)indol-1-yl]methyl]benzonitrile

4-fluoro-2-[[7-(hydroxymethyl)indol-1-yl]methyl]benzonitrile (PubChem CID 107906616) has the molecular formula C17H13FN2O and a molecular weight of 280.30 g/mol. Its IUPAC name is 4-fluoro-2-[[7-(hydroxymethyl)indol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[7-(hydroxymethyl)indol-1-yl]methyl]benzonitrile
PubChem CID107906616
Molecular FormulaC17H13FN2O
Molecular Weight280.30 g/mol
Exact Mass280.10
IUPAC Name4-fluoro-2-[[7-(hydroxymethyl)indol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(F)cc1Cn1ccc2cccc(CO)c21
InChIInChI=1S/C17H13FN2O/c18-16-5-4-13(9-19)15(8-16)10-20-7-6-12-2-1-3-14(11-21)17(12)20/h1-8,21H,10-11H2
InChIKeyWPTHZYAROBUPOZ-UHFFFAOYSA-N
XLogP3.19
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-[(2-oxo-1-pyridinyl)methyl]benzonitrile
CID 103759921
7-chloro-1-[(2-chloro-5-fluorophenyl)methyl]indole
CID 103475124
2-[1-[(2-chloro-5-fluorophenyl)methyl]indol-7-yl]ethanamine
CID 102917161
2-[7-(hydroxymethyl)indol-1-yl]ethanol
CID 102912014
[1-[(4-fluoro-2-methylphenyl)methyl]indol-7-yl]methanamine
CID 114349349
(1-prop-2-ynylindol-7-yl)methanol
CID 102912084
2-[[3-(aminomethyl)indol-1-yl]methyl]-4-fluorobenzonitrile
CID 107906645
4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile
CID 107903050
4-fluoro-2-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile
CID 107906688
[1-[(3-chloro-4-pyridinyl)methyl]indol-7-yl]methanol
CID 102912293
4-fluoro-2-[(1-oxophthalazin-2-yl)methyl]benzonitrile
CID 103759943
1-[(5-fluoro-2-methylphenyl)methyl]-7-nitroindole
CID 105375371

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[7-(hydroxymethyl)indol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[7-(hydroxymethyl)indol-1-yl]methyl]benzonitrile (CID 107906616) is 4-fluoro-2-[[7-(hydroxymethyl)indol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[7-(hydroxymethyl)indol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[7-(hydroxymethyl)indol-1-yl]methyl]benzonitrile is N#Cc1ccc(F)cc1Cn1ccc2cccc(CO)c21.
What is the InChIKey of 4-fluoro-2-[[7-(hydroxymethyl)indol-1-yl]methyl]benzonitrile?
The InChIKey is WPTHZYAROBUPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O/c18-16-5-4-13(9-19)15(8-16)10-20-7-6-12-2-1-3-14(11-21)17(12)20/h1-8,21H,10-11H2.
What are the key properties of 4-fluoro-2-[[7-(hydroxymethyl)indol-1-yl]methyl]benzonitrile?
4-fluoro-2-[[7-(hydroxymethyl)indol-1-yl]methyl]benzonitrile has a molecular weight of 280.30 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[7-(hydroxymethyl)indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 107906616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).