3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1-methylindole-5-carbonitrile

C19H14F2N2O — CID 172643315

IUPAC3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1-methylindole-5-carbonitrile
SMILESCOc1ccc(C(=C(F)F)c2cn(C)c3ccc(C#N)cc23)cc1
InChIInChI=1S/C19H14F2N2O/c1-23-11-16(15-9-12(10-22)3-8-17(15)23)18(19(20)21)13-4-6-14(24-2)7-5-13/h3-9,11H,1-2H3
InChIKeyPMISKSFNQGMHNE-UHFFFAOYSA-N
MW324.33 g/mol
LogP4.71
Rot. Bonds3

About 3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1-methylindole-5-carbonitrile

3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1-methylindole-5-carbonitrile (PubChem CID 172643315) has the molecular formula C19H14F2N2O and a molecular weight of 324.33 g/mol. Its IUPAC name is 3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1-methylindole-5-carbonitrile
PubChem CID172643315
Molecular FormulaC19H14F2N2O
Molecular Weight324.33 g/mol
Exact Mass324.11
IUPAC Name3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1-methylindole-5-carbonitrile
SMILESCOc1ccc(C(=C(F)F)c2cn(C)c3ccc(C#N)cc23)cc1
InChIInChI=1S/C19H14F2N2O/c1-23-11-16(15-9-12(10-22)3-8-17(15)23)18(19(20)21)13-4-6-14(24-2)7-5-13/h3-9,11H,1-2H3
InChIKeyPMISKSFNQGMHNE-UHFFFAOYSA-N
XLogP4.71
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1-methylindole-5-carbonitrile?
The IUPAC name of 3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1-methylindole-5-carbonitrile (CID 172643315) is 3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1-methylindole-5-carbonitrile.
What is the SMILES notation for 3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1-methylindole-5-carbonitrile?
The canonical SMILES for 3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1-methylindole-5-carbonitrile is COc1ccc(C(=C(F)F)c2cn(C)c3ccc(C#N)cc23)cc1.
What is the InChIKey of 3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1-methylindole-5-carbonitrile?
The InChIKey is PMISKSFNQGMHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O/c1-23-11-16(15-9-12(10-22)3-8-17(15)23)18(19(20)21)13-4-6-14(24-2)7-5-13/h3-9,11H,1-2H3.
What are the key properties of 3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1-methylindole-5-carbonitrile?
3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1-methylindole-5-carbonitrile has a molecular weight of 324.33 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1-methylindole-5-carbonitrile is sourced from PubChem (CID 172643315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).