3-[(7-aminoindol-1-yl)methyl]-4-fluorobenzonitrile

C16H12FN3 — CID 114935754

IUPAC3-[(7-aminoindol-1-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(Cn2ccc3cccc(N)c32)c1
InChIInChI=1S/C16H12FN3/c17-14-5-4-11(9-18)8-13(14)10-20-7-6-12-2-1-3-15(19)16(12)20/h1-8H,10,19H2
InChIKeyCRRULSXYBHNKDB-UHFFFAOYSA-N
MW265.29 g/mol
LogP3.28
Rot. Bonds2

About 3-[(7-aminoindol-1-yl)methyl]-4-fluorobenzonitrile

3-[(7-aminoindol-1-yl)methyl]-4-fluorobenzonitrile (PubChem CID 114935754) has the molecular formula C16H12FN3 and a molecular weight of 265.29 g/mol. Its IUPAC name is 3-[(7-aminoindol-1-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(7-aminoindol-1-yl)methyl]-4-fluorobenzonitrile
PubChem CID114935754
Molecular FormulaC16H12FN3
Molecular Weight265.29 g/mol
Exact Mass265.10
IUPAC Name3-[(7-aminoindol-1-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(Cn2ccc3cccc(N)c32)c1
InChIInChI=1S/C16H12FN3/c17-14-5-4-11(9-18)8-13(14)10-20-7-6-12-2-1-3-15(19)16(12)20/h1-8H,10,19H2
InChIKeyCRRULSXYBHNKDB-UHFFFAOYSA-N
XLogP3.28
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluoro-2-methylphenyl)methyl]indol-7-amine
CID 114935840
1-[(5-chloro-2-fluorophenyl)methyl]indole-5-carbonitrile
CID 107920285
4-fluoro-3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66403489
4-[[7-(aminomethyl)indol-1-yl]methyl]benzonitrile
CID 102913605
1-[(2-amino-5-fluorophenyl)methyl]indole-6-carbonitrile
CID 107916532
1-[(5-bromo-2-fluorophenyl)methyl]-7-chloroindole
CID 103475026
1-[(2-bromo-3-fluorophenyl)methyl]indole-5-carbonitrile
CID 107920156
3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile
CID 62205553
1-[(2,6-dichlorophenyl)methyl]indol-7-amine
CID 114935944
1-[(4-amino-3-fluorophenyl)methyl]indole-5-carbonitrile
CID 107919677
4-fluoro-3-[[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]benzonitrile
CID 56810591
4-fluoro-2-[[7-(hydroxymethyl)indol-1-yl]methyl]benzonitrile
CID 107906616

Frequently Asked Questions

What is the IUPAC name of 3-[(7-aminoindol-1-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(7-aminoindol-1-yl)methyl]-4-fluorobenzonitrile (CID 114935754) is 3-[(7-aminoindol-1-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(7-aminoindol-1-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(7-aminoindol-1-yl)methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(Cn2ccc3cccc(N)c32)c1.
What is the InChIKey of 3-[(7-aminoindol-1-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is CRRULSXYBHNKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3/c17-14-5-4-11(9-18)8-13(14)10-20-7-6-12-2-1-3-15(19)16(12)20/h1-8H,10,19H2.
What are the key properties of 3-[(7-aminoindol-1-yl)methyl]-4-fluorobenzonitrile?
3-[(7-aminoindol-1-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 265.29 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-aminoindol-1-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 114935754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).