4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile

C20H15N3O — CID 4080610

IUPAC4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile
SMILESCc1c(C(=O)c2ccc(C#N)cc2)c2ccccn2c1CCC#N
InChIInChI=1S/C20H15N3O/c1-14-17(6-4-11-21)23-12-3-2-5-18(23)19(14)20(24)16-9-7-15(13-22)8-10-16/h2-3,5,7-10,12H,4,6H2,1H3
InChIKeySZHIVSGHHWJKRN-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.81
Rot. Bonds4

About 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile

4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile (PubChem CID 4080610) has the molecular formula C20H15N3O and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile
PubChem CID4080610
Molecular FormulaC20H15N3O
Molecular Weight313.36 g/mol
Exact Mass313.12
IUPAC Name4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile
SMILESCc1c(C(=O)c2ccc(C#N)cc2)c2ccccn2c1CCC#N
InChIInChI=1S/C20H15N3O/c1-14-17(6-4-11-21)23-12-3-2-5-18(23)19(14)20(24)16-9-7-15(13-22)8-10-16/h2-3,5,7-10,12H,4,6H2,1H3
InChIKeySZHIVSGHHWJKRN-UHFFFAOYSA-N
XLogP3.81
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 3306308
[4-[4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]phenyl]phenyl] acetate
CID 3341173
3-[2-methyl-1-(2-methylbenzoyl)indolizin-3-yl]propanenitrile
CID 7996342
3-[2-methyl-1-(3,4,5-trimethoxybenzoyl)indolizin-3-yl]propanenitrile
CID 4617076
ethyl 4-[[3-(2-cyanoethyl)-2-methylindolizine-1-carbothioyl]amino]benzoate
CID 2353206
methyl 1-benzoyl-2-(4-cyanophenyl)indolizine-3-carboxylate
CID 11280435
ethyl 3-cyano-2-ethylindolizine-1-carboxylate
CID 86231080
methyl 3-(2-cyanoethyl)imidazo[1,5-a]pyridine-1-carboxylate
CID 116984118
methyl 2-(1-benzoyl-2-methylindolizin-3-yl)-2-oxoacetate
CID 69122341
4-(2-methyl-1H-indole-3-carbonyl)benzonitrile
CID 10422724
3-[(1,2-dimethylindolizin-3-yl)methyl]-1,2-dimethylindolizine
CID 1214543
4-(4-cyanobutanoyl)benzonitrile
CID 24723827

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile (CID 4080610) is 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile is Cc1c(C(=O)c2ccc(C#N)cc2)c2ccccn2c1CCC#N.
What is the InChIKey of 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile?
The InChIKey is SZHIVSGHHWJKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O/c1-14-17(6-4-11-21)23-12-3-2-5-18(23)19(14)20(24)16-9-7-15(13-22)8-10-16/h2-3,5,7-10,12H,4,6H2,1H3.
What are the key properties of 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile?
4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile has a molecular weight of 313.36 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile is sourced from PubChem (CID 4080610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).