3-[4-(1-benzoylindol-2-yl)phenyl]propanenitrile

C24H18N2O — CID 16725052

IUPAC3-[4-(1-benzoylindol-2-yl)phenyl]propanenitrile
SMILESN#CCCc1ccc(-c2cc3ccccc3n2C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H18N2O/c25-16-6-7-18-12-14-19(15-13-18)23-17-21-10-4-5-11-22(21)26(23)24(27)20-8-2-1-3-9-20/h1-5,8-15,17H,6-7H2
InChIKeyQTTITSQRAWWOBG-UHFFFAOYSA-N
MW350.42 g/mol
LogP5.45
Rot. Bonds4

About 3-[4-(1-benzoylindol-2-yl)phenyl]propanenitrile

3-[4-(1-benzoylindol-2-yl)phenyl]propanenitrile (PubChem CID 16725052) has the molecular formula C24H18N2O and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[4-(1-benzoylindol-2-yl)phenyl]propanenitrile.

Molecular Properties

Compound Name3-[4-(1-benzoylindol-2-yl)phenyl]propanenitrile
PubChem CID16725052
Molecular FormulaC24H18N2O
Molecular Weight350.42 g/mol
Exact Mass350.14
IUPAC Name3-[4-(1-benzoylindol-2-yl)phenyl]propanenitrile
SMILESN#CCCc1ccc(-c2cc3ccccc3n2C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H18N2O/c25-16-6-7-18-12-14-19(15-13-18)23-17-21-10-4-5-11-22(21)26(23)24(27)20-8-2-1-3-9-20/h1-5,8-15,17H,6-7H2
InChIKeyQTTITSQRAWWOBG-UHFFFAOYSA-N
XLogP5.45
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.42
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-benzoylindol-2-yl)phenyl]propanenitrile?
The IUPAC name of 3-[4-(1-benzoylindol-2-yl)phenyl]propanenitrile (CID 16725052) is 3-[4-(1-benzoylindol-2-yl)phenyl]propanenitrile.
What is the SMILES notation for 3-[4-(1-benzoylindol-2-yl)phenyl]propanenitrile?
The canonical SMILES for 3-[4-(1-benzoylindol-2-yl)phenyl]propanenitrile is N#CCCc1ccc(-c2cc3ccccc3n2C(=O)c2ccccc2)cc1.
What is the InChIKey of 3-[4-(1-benzoylindol-2-yl)phenyl]propanenitrile?
The InChIKey is QTTITSQRAWWOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O/c25-16-6-7-18-12-14-19(15-13-18)23-17-21-10-4-5-11-22(21)26(23)24(27)20-8-2-1-3-9-20/h1-5,8-15,17H,6-7H2.
What are the key properties of 3-[4-(1-benzoylindol-2-yl)phenyl]propanenitrile?
3-[4-(1-benzoylindol-2-yl)phenyl]propanenitrile has a molecular weight of 350.42 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-benzoylindol-2-yl)phenyl]propanenitrile is sourced from PubChem (CID 16725052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).