methyl 2-(3-acetylindolizin-1-yl)acetate

C13H13NO3 — CID 91665310

IUPACmethyl 2-(3-acetylindolizin-1-yl)acetate
SMILESCOC(=O)Cc1cc(C(C)=O)n2ccccc12
InChIInChI=1S/C13H13NO3/c1-9(15)12-7-10(8-13(16)17-2)11-5-3-4-6-14(11)12/h3-7H,8H2,1-2H3
InChIKeyQPHPVQCSQLAKGH-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.86
Rot. Bonds3

About methyl 2-(3-acetylindolizin-1-yl)acetate

methyl 2-(3-acetylindolizin-1-yl)acetate (PubChem CID 91665310) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 2-(3-acetylindolizin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-acetylindolizin-1-yl)acetate
PubChem CID91665310
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namemethyl 2-(3-acetylindolizin-1-yl)acetate
SMILESCOC(=O)Cc1cc(C(C)=O)n2ccccc12
InChIInChI=1S/C13H13NO3/c1-9(15)12-7-10(8-13(16)17-2)11-5-3-4-6-14(11)12/h3-7H,8H2,1-2H3
InChIKeyQPHPVQCSQLAKGH-UHFFFAOYSA-N
XLogP1.86
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3-methoxyphenyl)indolizin-3-yl]ethanone
CID 127026628
methyl 2-[10-(2-methoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate
CID 1480887
methyl 2-[2-(2-oxopropyl)phenyl]acetate
CID 70551388
methyl 2-(1-hydroxyindol-3-yl)acetate
CID 15081201
methyl 1-cyanoindolizine-3-carboxylate
CID 11127276
methyl 2-(5-acetyl-2-phenylsulfanylphenyl)acetate
CID 86050884
methyl 2-(1-propan-2-ylindol-3-yl)acetate
CID 139389299
2-(2-methoxy-2-oxoethyl)phenolate
CID 19356399
ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189
CID 172801156
CID 172801156
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356446
2-(3-amino-4-oxoquinolizin-1-yl)acetic acid
CID 82393340

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-acetylindolizin-1-yl)acetate?
The IUPAC name of methyl 2-(3-acetylindolizin-1-yl)acetate (CID 91665310) is methyl 2-(3-acetylindolizin-1-yl)acetate.
What is the SMILES notation for methyl 2-(3-acetylindolizin-1-yl)acetate?
The canonical SMILES for methyl 2-(3-acetylindolizin-1-yl)acetate is COC(=O)Cc1cc(C(C)=O)n2ccccc12.
What is the InChIKey of methyl 2-(3-acetylindolizin-1-yl)acetate?
The InChIKey is QPHPVQCSQLAKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-9(15)12-7-10(8-13(16)17-2)11-5-3-4-6-14(11)12/h3-7H,8H2,1-2H3.
What are the key properties of methyl 2-(3-acetylindolizin-1-yl)acetate?
methyl 2-(3-acetylindolizin-1-yl)acetate has a molecular weight of 231.25 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-acetylindolizin-1-yl)acetate is sourced from PubChem (CID 91665310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).