1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindole-7-carbonitrile

C17H11F3N2 — CID 67213723

IUPAC1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindole-7-carbonitrile
SMILESCc1cn(Cc2ccc(F)c(F)c2)c2c(C#N)cc(F)cc12
InChIInChI=1S/C17H11F3N2/c1-10-8-22(9-11-2-3-15(19)16(20)4-11)17-12(7-21)5-13(18)6-14(10)17/h2-6,8H,9H2,1H3
InChIKeyCLFXXTPGRQGZKF-UHFFFAOYSA-N
MW300.28 g/mol
LogP4.29
Rot. Bonds2

About 1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindole-7-carbonitrile

1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindole-7-carbonitrile (PubChem CID 67213723) has the molecular formula C17H11F3N2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindole-7-carbonitrile.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindole-7-carbonitrile
PubChem CID67213723
Molecular FormulaC17H11F3N2
Molecular Weight300.28 g/mol
Exact Mass300.09
IUPAC Name1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindole-7-carbonitrile
SMILESCc1cn(Cc2ccc(F)c(F)c2)c2c(C#N)cc(F)cc12
InChIInChI=1S/C17H11F3N2/c1-10-8-22(9-11-2-3-15(19)16(20)4-11)17-12(7-21)5-13(18)6-14(10)17/h2-6,8H,9H2,1H3
InChIKeyCLFXXTPGRQGZKF-UHFFFAOYSA-N
XLogP4.29
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindole-7-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzonitrile
CID 107882041
2-fluoro-5-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile
CID 107881999
1-[2-(3,4-difluorophenyl)ethyl]-4-oxoquinoline-3-carbonitrile
CID 99838930
5-fluoro-1-methylindole-7-carbonitrile
CID 146382896
1-ethyl-5-fluoroindole-7-carbonitrile
CID 146488174
1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole
CID 161295255
6-fluoro-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-4-carbonitrile
CID 91467582
2-fluoro-5-[(4-propan-2-ylpyrazol-1-yl)methyl]benzonitrile
CID 168900803
N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide
CID 118962086
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 113256160
[1-[(3,4-difluorophenyl)methyl]-2-methylpyrrol-3-yl]methanamine
CID 114195967
1-[(3,4-difluorophenyl)methyl]-3-propylimidazol-2-one
CID 116624666

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindole-7-carbonitrile?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindole-7-carbonitrile (CID 67213723) is 1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindole-7-carbonitrile.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindole-7-carbonitrile?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindole-7-carbonitrile is Cc1cn(Cc2ccc(F)c(F)c2)c2c(C#N)cc(F)cc12.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindole-7-carbonitrile?
The InChIKey is CLFXXTPGRQGZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2/c1-10-8-22(9-11-2-3-15(19)16(20)4-11)17-12(7-21)5-13(18)6-14(10)17/h2-6,8H,9H2,1H3.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindole-7-carbonitrile?
1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindole-7-carbonitrile has a molecular weight of 300.28 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindole-7-carbonitrile is sourced from PubChem (CID 67213723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).