3-[2-methyl-1-(2-methylbenzoyl)indolizin-3-yl]propanenitrile

C20H18N2O — CID 7996342

IUPAC3-[2-methyl-1-(2-methylbenzoyl)indolizin-3-yl]propanenitrile
SMILESCc1ccccc1C(=O)c1c(C)c(CCC#N)n2ccccc12
InChIInChI=1S/C20H18N2O/c1-14-8-3-4-9-16(14)20(23)19-15(2)17(11-7-12-21)22-13-6-5-10-18(19)22/h3-6,8-10,13H,7,11H2,1-2H3
InChIKeyPFJLIYYYNRVASW-UHFFFAOYSA-N
MW302.38 g/mol
LogP4.24
Rot. Bonds4

About 3-[2-methyl-1-(2-methylbenzoyl)indolizin-3-yl]propanenitrile

3-[2-methyl-1-(2-methylbenzoyl)indolizin-3-yl]propanenitrile (PubChem CID 7996342) has the molecular formula C20H18N2O and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-[2-methyl-1-(2-methylbenzoyl)indolizin-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-methyl-1-(2-methylbenzoyl)indolizin-3-yl]propanenitrile
PubChem CID7996342
Molecular FormulaC20H18N2O
Molecular Weight302.38 g/mol
Exact Mass302.14
IUPAC Name3-[2-methyl-1-(2-methylbenzoyl)indolizin-3-yl]propanenitrile
SMILESCc1ccccc1C(=O)c1c(C)c(CCC#N)n2ccccc12
InChIInChI=1S/C20H18N2O/c1-14-8-3-4-9-16(14)20(23)19-15(2)17(11-7-12-21)22-13-6-5-10-18(19)22/h3-6,8-10,13H,7,11H2,1-2H3
InChIKeyPFJLIYYYNRVASW-UHFFFAOYSA-N
XLogP4.24
TPSA45.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile
CID 4080610
3-[2-methyl-1-(3,4,5-trimethoxybenzoyl)indolizin-3-yl]propanenitrile
CID 4617076
[4-[4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]phenyl]phenyl] acetate
CID 3341173
4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 3306308
ethyl 4-[[3-(2-cyanoethyl)-2-methylindolizine-1-carbothioyl]amino]benzoate
CID 2353206
6-hydroxy-4-methyl-5-(2-methylbenzoyl)-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19116806
2-cyanoethyl 2-methylbenzoate
CID 123131097
methyl 3-(2-cyanoethyl)imidazo[1,5-a]pyridine-1-carboxylate
CID 116984118
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
3-[(1,2-dimethylindolizin-3-yl)methyl]-1,2-dimethylindolizine
CID 1214543
6-hydroxy-1,4-dimethyl-5-(2-methylbenzoyl)-2-oxopyridine-3-carbonitrile
CID 19114939
[2-(2-methylbenzoyl)-3-phenylindolizin-1-yl] 2,2-dimethylpropanoate
CID 102311158

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-1-(2-methylbenzoyl)indolizin-3-yl]propanenitrile?
The IUPAC name of 3-[2-methyl-1-(2-methylbenzoyl)indolizin-3-yl]propanenitrile (CID 7996342) is 3-[2-methyl-1-(2-methylbenzoyl)indolizin-3-yl]propanenitrile.
What is the SMILES notation for 3-[2-methyl-1-(2-methylbenzoyl)indolizin-3-yl]propanenitrile?
The canonical SMILES for 3-[2-methyl-1-(2-methylbenzoyl)indolizin-3-yl]propanenitrile is Cc1ccccc1C(=O)c1c(C)c(CCC#N)n2ccccc12.
What is the InChIKey of 3-[2-methyl-1-(2-methylbenzoyl)indolizin-3-yl]propanenitrile?
The InChIKey is PFJLIYYYNRVASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O/c1-14-8-3-4-9-16(14)20(23)19-15(2)17(11-7-12-21)22-13-6-5-10-18(19)22/h3-6,8-10,13H,7,11H2,1-2H3.
What are the key properties of 3-[2-methyl-1-(2-methylbenzoyl)indolizin-3-yl]propanenitrile?
3-[2-methyl-1-(2-methylbenzoyl)indolizin-3-yl]propanenitrile has a molecular weight of 302.38 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-1-(2-methylbenzoyl)indolizin-3-yl]propanenitrile is sourced from PubChem (CID 7996342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).