2-[[3-(aminomethyl)indol-1-yl]methyl]-4-fluorobenzonitrile

C17H14FN3 — CID 107906645

IUPAC2-[[3-(aminomethyl)indol-1-yl]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1Cn1cc(CN)c2ccccc21
InChIInChI=1S/C17H14FN3/c18-15-6-5-12(8-19)13(7-15)10-21-11-14(9-20)16-3-1-2-4-17(16)21/h1-7,11H,9-10,20H2
InChIKeyAVZASZJWTINOTG-UHFFFAOYSA-N
MW279.32 g/mol
LogP3.16
Rot. Bonds3

About 2-[[3-(aminomethyl)indol-1-yl]methyl]-4-fluorobenzonitrile

2-[[3-(aminomethyl)indol-1-yl]methyl]-4-fluorobenzonitrile (PubChem CID 107906645) has the molecular formula C17H14FN3 and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)indol-1-yl]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[3-(aminomethyl)indol-1-yl]methyl]-4-fluorobenzonitrile
PubChem CID107906645
Molecular FormulaC17H14FN3
Molecular Weight279.32 g/mol
Exact Mass279.12
IUPAC Name2-[[3-(aminomethyl)indol-1-yl]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1Cn1cc(CN)c2ccccc21
InChIInChI=1S/C17H14FN3/c18-15-6-5-12(8-19)13(7-15)10-21-11-14(9-20)16-3-1-2-4-17(16)21/h1-7,11H,9-10,20H2
InChIKeyAVZASZJWTINOTG-UHFFFAOYSA-N
XLogP3.16
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(2-chloro-5-fluorophenyl)methyl]indol-3-yl]ethanamine
CID 102620112
4-fluoro-2-[(2-oxo-1-pyridinyl)methyl]benzonitrile
CID 103759921
4-fluoro-2-[(4-oxocinnolin-1-yl)methyl]benzonitrile
CID 103760292
[1-(4-fluorophenyl)indol-3-yl]methanamine
CID 134714805
[6-chloro-1-[(5-fluoro-2-methylphenyl)methyl]indol-3-yl]methanamine
CID 105372683
4-fluoro-2-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 103759989
4-fluoro-2-[[7-(hydroxymethyl)indol-1-yl]methyl]benzonitrile
CID 107906616
2-[[3-(imidazol-1-ylmethyl)indol-1-yl]methyl]benzonitrile
CID 23456707
1-[(2,4-difluorophenyl)methyl]indole-4-carbonitrile
CID 107919059
4-fluoro-2-[(1-oxophthalazin-2-yl)methyl]benzonitrile
CID 103759943
1-[(2-methylphenyl)methyl]indole-3-carbonitrile
CID 82086172
2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-4-fluorobenzonitrile
CID 103792117

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)indol-1-yl]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[3-(aminomethyl)indol-1-yl]methyl]-4-fluorobenzonitrile (CID 107906645) is 2-[[3-(aminomethyl)indol-1-yl]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[3-(aminomethyl)indol-1-yl]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[3-(aminomethyl)indol-1-yl]methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1Cn1cc(CN)c2ccccc21.
What is the InChIKey of 2-[[3-(aminomethyl)indol-1-yl]methyl]-4-fluorobenzonitrile?
The InChIKey is AVZASZJWTINOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3/c18-15-6-5-12(8-19)13(7-15)10-21-11-14(9-20)16-3-1-2-4-17(16)21/h1-7,11H,9-10,20H2.
What are the key properties of 2-[[3-(aminomethyl)indol-1-yl]methyl]-4-fluorobenzonitrile?
2-[[3-(aminomethyl)indol-1-yl]methyl]-4-fluorobenzonitrile has a molecular weight of 279.32 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)indol-1-yl]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107906645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).