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

C27H22N2O3 — CID 3341173

IUPAC[4-[4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]phenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)c3c(C)c(CCC#N)n4ccccc34)cc2)cc1
InChIInChI=1S/C27H22N2O3/c1-18-24(7-5-16-28)29-17-4-3-6-25(29)26(18)27(31)22-10-8-20(9-11-22)21-12-14-23(15-13-21)32-19(2)30/h3-4,6,8-15,17H,5,7H2,1-2H3
InChIKeyQLBLPQVJSQAOLD-UHFFFAOYSA-N
MW422.48 g/mol
LogP5.53
Rot. Bonds6

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

[4-[4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]phenyl]phenyl] acetate (PubChem CID 3341173) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is [4-[4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]phenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]phenyl]phenyl] acetate
PubChem CID3341173
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC Name[4-[4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]phenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)c3c(C)c(CCC#N)n4ccccc34)cc2)cc1
InChIInChI=1S/C27H22N2O3/c1-18-24(7-5-16-28)29-17-4-3-6-25(29)26(18)27(31)22-10-8-20(9-11-22)21-12-14-23(15-13-21)32-19(2)30/h3-4,6,8-15,17H,5,7H2,1-2H3
InChIKeyQLBLPQVJSQAOLD-UHFFFAOYSA-N
XLogP5.53
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile
CID 4080610
4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 3306308
3-[2-methyl-1-(2-methylbenzoyl)indolizin-3-yl]propanenitrile
CID 7996342
ethyl 4-[[3-(2-cyanoethyl)-2-methylindolizine-1-carbothioyl]amino]benzoate
CID 2353206
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 42973921
ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053
[4-(cyanomethylcarbamoyl)phenyl] acetate
CID 3359307
methyl 1-benzoyl-2-(4-cyanophenyl)indolizine-3-carboxylate
CID 11280435
[4-(4-methylsulfanylphenyl)phenyl] acetate
CID 143021486
acetonitrile;phenyl acetate
CID 175488590
[4-(2-thiocyanatoacetyl)phenyl] acetate
CID 15486551
methyl 2-(1-benzoyl-2-methylindolizin-3-yl)-2-oxoacetate
CID 69122341

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]phenyl]phenyl] acetate?
The IUPAC name of [4-[4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]phenyl]phenyl] acetate (CID 3341173) is [4-[4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]phenyl]phenyl] acetate.
What is the SMILES notation for [4-[4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]phenyl]phenyl] acetate?
The canonical SMILES for [4-[4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]phenyl]phenyl] acetate is CC(=O)Oc1ccc(-c2ccc(C(=O)c3c(C)c(CCC#N)n4ccccc34)cc2)cc1.
What is the InChIKey of [4-[4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]phenyl]phenyl] acetate?
The InChIKey is QLBLPQVJSQAOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3/c1-18-24(7-5-16-28)29-17-4-3-6-25(29)26(18)27(31)22-10-8-20(9-11-22)21-12-14-23(15-13-21)32-19(2)30/h3-4,6,8-15,17H,5,7H2,1-2H3.
What are the key properties of [4-[4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]phenyl]phenyl] acetate?
[4-[4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]phenyl]phenyl] acetate has a molecular weight of 422.48 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]phenyl]phenyl] acetate is sourced from PubChem (CID 3341173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).