2-[(3-acetylindol-1-yl)methyl]benzonitrile

C18H14N2O — CID 951643

IUPAC2-[(3-acetylindol-1-yl)methyl]benzonitrile
SMILESCC(=O)c1cn(Cc2ccccc2C#N)c2ccccc12
InChIInChI=1S/C18H14N2O/c1-13(21)17-12-20(18-9-5-4-8-16(17)18)11-15-7-3-2-6-14(15)10-19/h2-9,12H,11H2,1H3
InChIKeyWCDMVXUKXWWMQA-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.76
Rot. Bonds3

About 2-[(3-acetylindol-1-yl)methyl]benzonitrile

2-[(3-acetylindol-1-yl)methyl]benzonitrile (PubChem CID 951643) has the molecular formula C18H14N2O and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[(3-acetylindol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(3-acetylindol-1-yl)methyl]benzonitrile
PubChem CID951643
Molecular FormulaC18H14N2O
Molecular Weight274.32 g/mol
Exact Mass274.11
IUPAC Name2-[(3-acetylindol-1-yl)methyl]benzonitrile
SMILESCC(=O)c1cn(Cc2ccccc2C#N)c2ccccc12
InChIInChI=1S/C18H14N2O/c1-13(21)17-12-20(18-9-5-4-8-16(17)18)11-15-7-3-2-6-14(15)10-19/h2-9,12H,11H2,1H3
InChIKeyWCDMVXUKXWWMQA-UHFFFAOYSA-N
XLogP3.76
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetylindol-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[(3-acetylindol-1-yl)methyl]benzonitrile (CID 951643) is 2-[(3-acetylindol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(3-acetylindol-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(3-acetylindol-1-yl)methyl]benzonitrile is CC(=O)c1cn(Cc2ccccc2C#N)c2ccccc12.
What is the InChIKey of 2-[(3-acetylindol-1-yl)methyl]benzonitrile?
The InChIKey is WCDMVXUKXWWMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O/c1-13(21)17-12-20(18-9-5-4-8-16(17)18)11-15-7-3-2-6-14(15)10-19/h2-9,12H,11H2,1H3.
What are the key properties of 2-[(3-acetylindol-1-yl)methyl]benzonitrile?
2-[(3-acetylindol-1-yl)methyl]benzonitrile has a molecular weight of 274.32 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetylindol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 951643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).