3-[1-(2,4-difluorobenzoyl)-2-methylindolizin-3-yl]propanenitrile

C19H14F2N2O — CID 2359855

IUPAC3-[1-(2,4-difluorobenzoyl)-2-methylindolizin-3-yl]propanenitrile
SMILESCc1c(C(=O)c2ccc(F)cc2F)c2ccccn2c1CCC#N
InChIInChI=1S/C19H14F2N2O/c1-12-16(6-4-9-22)23-10-3-2-5-17(23)18(12)19(24)14-8-7-13(20)11-15(14)21/h2-3,5,7-8,10-11H,4,6H2,1H3
InChIKeyUXVXXMIMZWXKOB-UHFFFAOYSA-N
MW324.33 g/mol
LogP4.21
Rot. Bonds4

About 3-[1-(2,4-difluorobenzoyl)-2-methylindolizin-3-yl]propanenitrile

3-[1-(2,4-difluorobenzoyl)-2-methylindolizin-3-yl]propanenitrile (PubChem CID 2359855) has the molecular formula C19H14F2N2O and a molecular weight of 324.33 g/mol. Its IUPAC name is 3-[1-(2,4-difluorobenzoyl)-2-methylindolizin-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(2,4-difluorobenzoyl)-2-methylindolizin-3-yl]propanenitrile
PubChem CID2359855
Molecular FormulaC19H14F2N2O
Molecular Weight324.33 g/mol
Exact Mass324.11
IUPAC Name3-[1-(2,4-difluorobenzoyl)-2-methylindolizin-3-yl]propanenitrile
SMILESCc1c(C(=O)c2ccc(F)cc2F)c2ccccn2c1CCC#N
InChIInChI=1S/C19H14F2N2O/c1-12-16(6-4-9-22)23-10-3-2-5-17(23)18(12)19(24)14-8-7-13(20)11-15(14)21/h2-3,5,7-8,10-11H,4,6H2,1H3
InChIKeyUXVXXMIMZWXKOB-UHFFFAOYSA-N
XLogP4.21
TPSA45.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-difluorobenzoyl)-2-methylindolizin-3-yl]propanenitrile?
The IUPAC name of 3-[1-(2,4-difluorobenzoyl)-2-methylindolizin-3-yl]propanenitrile (CID 2359855) is 3-[1-(2,4-difluorobenzoyl)-2-methylindolizin-3-yl]propanenitrile.
What is the SMILES notation for 3-[1-(2,4-difluorobenzoyl)-2-methylindolizin-3-yl]propanenitrile?
The canonical SMILES for 3-[1-(2,4-difluorobenzoyl)-2-methylindolizin-3-yl]propanenitrile is Cc1c(C(=O)c2ccc(F)cc2F)c2ccccn2c1CCC#N.
What is the InChIKey of 3-[1-(2,4-difluorobenzoyl)-2-methylindolizin-3-yl]propanenitrile?
The InChIKey is UXVXXMIMZWXKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O/c1-12-16(6-4-9-22)23-10-3-2-5-17(23)18(12)19(24)14-8-7-13(20)11-15(14)21/h2-3,5,7-8,10-11H,4,6H2,1H3.
What are the key properties of 3-[1-(2,4-difluorobenzoyl)-2-methylindolizin-3-yl]propanenitrile?
3-[1-(2,4-difluorobenzoyl)-2-methylindolizin-3-yl]propanenitrile has a molecular weight of 324.33 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-difluorobenzoyl)-2-methylindolizin-3-yl]propanenitrile is sourced from PubChem (CID 2359855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).