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

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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).