3-[2-methyl-1-(3,4,5-trimethoxybenzoyl)indolizin-3-yl]propanenitrile

C22H22N2O4 — CID 4617076

IUPAC3-[2-methyl-1-(3,4,5-trimethoxybenzoyl)indolizin-3-yl]propanenitrile
SMILESCOc1cc(C(=O)c2c(C)c(CCC#N)n3ccccc23)cc(OC)c1OC
InChIInChI=1S/C22H22N2O4/c1-14-16(9-7-10-23)24-11-6-5-8-17(24)20(14)21(25)15-12-18(26-2)22(28-4)19(13-15)27-3/h5-6,8,11-13H,7,9H2,1-4H3
InChIKeyDTWJCTHGRXJKBR-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.96
Rot. Bonds7

About 3-[2-methyl-1-(3,4,5-trimethoxybenzoyl)indolizin-3-yl]propanenitrile

3-[2-methyl-1-(3,4,5-trimethoxybenzoyl)indolizin-3-yl]propanenitrile (PubChem CID 4617076) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[2-methyl-1-(3,4,5-trimethoxybenzoyl)indolizin-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-methyl-1-(3,4,5-trimethoxybenzoyl)indolizin-3-yl]propanenitrile
PubChem CID4617076
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name3-[2-methyl-1-(3,4,5-trimethoxybenzoyl)indolizin-3-yl]propanenitrile
SMILESCOc1cc(C(=O)c2c(C)c(CCC#N)n3ccccc23)cc(OC)c1OC
InChIInChI=1S/C22H22N2O4/c1-14-16(9-7-10-23)24-11-6-5-8-17(24)20(14)21(25)15-12-18(26-2)22(28-4)19(13-15)27-3/h5-6,8,11-13H,7,9H2,1-4H3
InChIKeyDTWJCTHGRXJKBR-UHFFFAOYSA-N
XLogP3.96
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile
CID 4080610
3-[2-methyl-1-(2-methylbenzoyl)indolizin-3-yl]propanenitrile
CID 7996342
[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
(2-phenylindolizin-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 2359773
6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile
CID 19118045
1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile
CID 19118446
methyl 3-(2-cyanoethyl)imidazo[1,5-a]pyridine-1-carboxylate
CID 116984118
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile
CID 602587
(3-phenylphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 53364048

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-1-(3,4,5-trimethoxybenzoyl)indolizin-3-yl]propanenitrile?
The IUPAC name of 3-[2-methyl-1-(3,4,5-trimethoxybenzoyl)indolizin-3-yl]propanenitrile (CID 4617076) is 3-[2-methyl-1-(3,4,5-trimethoxybenzoyl)indolizin-3-yl]propanenitrile.
What is the SMILES notation for 3-[2-methyl-1-(3,4,5-trimethoxybenzoyl)indolizin-3-yl]propanenitrile?
The canonical SMILES for 3-[2-methyl-1-(3,4,5-trimethoxybenzoyl)indolizin-3-yl]propanenitrile is COc1cc(C(=O)c2c(C)c(CCC#N)n3ccccc23)cc(OC)c1OC.
What is the InChIKey of 3-[2-methyl-1-(3,4,5-trimethoxybenzoyl)indolizin-3-yl]propanenitrile?
The InChIKey is DTWJCTHGRXJKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-14-16(9-7-10-23)24-11-6-5-8-17(24)20(14)21(25)15-12-18(26-2)22(28-4)19(13-15)27-3/h5-6,8,11-13H,7,9H2,1-4H3.
What are the key properties of 3-[2-methyl-1-(3,4,5-trimethoxybenzoyl)indolizin-3-yl]propanenitrile?
3-[2-methyl-1-(3,4,5-trimethoxybenzoyl)indolizin-3-yl]propanenitrile has a molecular weight of 378.43 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-1-(3,4,5-trimethoxybenzoyl)indolizin-3-yl]propanenitrile is sourced from PubChem (CID 4617076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).