4-[(3-propanoylindol-1-yl)methyl]benzonitrile

C19H16N2O — CID 955249

IUPAC4-[(3-propanoylindol-1-yl)methyl]benzonitrile
SMILESCCC(=O)c1cn(Cc2ccc(C#N)cc2)c2ccccc12
InChIInChI=1S/C19H16N2O/c1-2-19(22)17-13-21(18-6-4-3-5-16(17)18)12-15-9-7-14(11-20)8-10-15/h3-10,13H,2,12H2,1H3
InChIKeyZVKXGNZPSDGQBZ-UHFFFAOYSA-N
MW288.35 g/mol
LogP4.15
Rot. Bonds4

About 4-[(3-propanoylindol-1-yl)methyl]benzonitrile

4-[(3-propanoylindol-1-yl)methyl]benzonitrile (PubChem CID 955249) has the molecular formula C19H16N2O and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-[(3-propanoylindol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-propanoylindol-1-yl)methyl]benzonitrile
PubChem CID955249
Molecular FormulaC19H16N2O
Molecular Weight288.35 g/mol
Exact Mass288.13
IUPAC Name4-[(3-propanoylindol-1-yl)methyl]benzonitrile
SMILESCCC(=O)c1cn(Cc2ccc(C#N)cc2)c2ccccc12
InChIInChI=1S/C19H16N2O/c1-2-19(22)17-13-21(18-6-4-3-5-16(17)18)12-15-9-7-14(11-20)8-10-15/h3-10,13H,2,12H2,1H3
InChIKeyZVKXGNZPSDGQBZ-UHFFFAOYSA-N
XLogP4.15
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-propanoylindol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(3-propanoylindol-1-yl)methyl]benzonitrile (CID 955249) is 4-[(3-propanoylindol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-propanoylindol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(3-propanoylindol-1-yl)methyl]benzonitrile is CCC(=O)c1cn(Cc2ccc(C#N)cc2)c2ccccc12.
What is the InChIKey of 4-[(3-propanoylindol-1-yl)methyl]benzonitrile?
The InChIKey is ZVKXGNZPSDGQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O/c1-2-19(22)17-13-21(18-6-4-3-5-16(17)18)12-15-9-7-14(11-20)8-10-15/h3-10,13H,2,12H2,1H3.
What are the key properties of 4-[(3-propanoylindol-1-yl)methyl]benzonitrile?
4-[(3-propanoylindol-1-yl)methyl]benzonitrile has a molecular weight of 288.35 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-propanoylindol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 955249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).