1-[(3-fluoro-4-methoxyphenyl)methyl]indole-4-carbonitrile

C17H13FN2O — CID 107919109

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]indole-4-carbonitrile
SMILESCOc1ccc(Cn2ccc3c(C#N)cccc32)cc1F
InChIInChI=1S/C17H13FN2O/c1-21-17-6-5-12(9-15(17)18)11-20-8-7-14-13(10-19)3-2-4-16(14)20/h2-9H,11H2,1H3
InChIKeyIEKHOCSOVPAQLW-UHFFFAOYSA-N
MW280.30 g/mol
LogP3.71
Rot. Bonds3

About 1-[(3-fluoro-4-methoxyphenyl)methyl]indole-4-carbonitrile

1-[(3-fluoro-4-methoxyphenyl)methyl]indole-4-carbonitrile (PubChem CID 107919109) has the molecular formula C17H13FN2O and a molecular weight of 280.30 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]indole-4-carbonitrile.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]indole-4-carbonitrile
PubChem CID107919109
Molecular FormulaC17H13FN2O
Molecular Weight280.30 g/mol
Exact Mass280.10
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]indole-4-carbonitrile
SMILESCOc1ccc(Cn2ccc3c(C#N)cccc32)cc1F
InChIInChI=1S/C17H13FN2O/c1-21-17-6-5-12(9-15(17)18)11-20-8-7-14-13(10-19)3-2-4-16(14)20/h2-9H,11H2,1H3
InChIKeyIEKHOCSOVPAQLW-UHFFFAOYSA-N
XLogP3.71
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromo-4-methoxyphenyl)methyl]indole-4-carbonitrile
CID 107918956
1-[(3-bromo-4-fluorophenyl)methyl]indole-4-carbonitrile
CID 107919238
1-[(3-cyanophenyl)methyl]indole-4-carbonitrile
CID 107918998
1-[(4-aminophenyl)methyl]indole-4-carbonitrile
CID 107918478
4,6-dichloro-1-[(3-fluoro-4-methoxyphenyl)methyl]indole
CID 103428306
1-[(2,4-difluorophenyl)methyl]indole-4-carbonitrile
CID 107919059
3-[(4-cyanoindol-1-yl)methyl]benzoic acid
CID 107918513
1-[(3-bromo-4-methoxyphenyl)methyl]-4-methoxyindole
CID 83165932
1-[(3-fluoro-4-methoxyphenyl)methyl]indol-6-amine
CID 43308823
1-[(3-fluoro-4-methoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632369
1-[(3-fluoro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595718
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]indol-3-yl]ethanone
CID 95922052

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]indole-4-carbonitrile?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]indole-4-carbonitrile (CID 107919109) is 1-[(3-fluoro-4-methoxyphenyl)methyl]indole-4-carbonitrile.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]indole-4-carbonitrile?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]indole-4-carbonitrile is COc1ccc(Cn2ccc3c(C#N)cccc32)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]indole-4-carbonitrile?
The InChIKey is IEKHOCSOVPAQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O/c1-21-17-6-5-12(9-15(17)18)11-20-8-7-14-13(10-19)3-2-4-16(14)20/h2-9H,11H2,1H3.
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]indole-4-carbonitrile?
1-[(3-fluoro-4-methoxyphenyl)methyl]indole-4-carbonitrile has a molecular weight of 280.30 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]indole-4-carbonitrile is sourced from PubChem (CID 107919109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).