[(E)-(3-formyl-2-methylindolizin-1-yl)methylideneamino] acetate

C13H12N2O3 — CID 6900130

IUPAC[(E)-(3-formyl-2-methylindolizin-1-yl)methylideneamino] acetate
SMILESCC(=O)O/N=C/c1c(C)c(C=O)n2ccccc12
InChIInChI=1S/C13H12N2O3/c1-9-11(7-14-18-10(2)17)12-5-3-4-6-15(12)13(9)8-16/h3-8H,1-2H3/b14-7+
InChIKeyQGJVECODTGQICI-VGOFMYFVSA-N
MW244.25 g/mol
LogP1.96
Rot. Bonds3

About [(E)-(3-formyl-2-methylindolizin-1-yl)methylideneamino] acetate

[(E)-(3-formyl-2-methylindolizin-1-yl)methylideneamino] acetate (PubChem CID 6900130) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is [(E)-(3-formyl-2-methylindolizin-1-yl)methylideneamino] acetate.

Molecular Properties

Compound Name[(E)-(3-formyl-2-methylindolizin-1-yl)methylideneamino] acetate
PubChem CID6900130
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name[(E)-(3-formyl-2-methylindolizin-1-yl)methylideneamino] acetate
SMILESCC(=O)O/N=C/c1c(C)c(C=O)n2ccccc12
InChIInChI=1S/C13H12N2O3/c1-9-11(7-14-18-10(2)17)12-5-3-4-6-15(12)13(9)8-16/h3-8H,1-2H3/b14-7+
InChIKeyQGJVECODTGQICI-VGOFMYFVSA-N
XLogP1.96
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(3-formyl-2-methylindolizin-1-yl)methylideneamino] acetate?
The IUPAC name of [(E)-(3-formyl-2-methylindolizin-1-yl)methylideneamino] acetate (CID 6900130) is [(E)-(3-formyl-2-methylindolizin-1-yl)methylideneamino] acetate.
What is the SMILES notation for [(E)-(3-formyl-2-methylindolizin-1-yl)methylideneamino] acetate?
The canonical SMILES for [(E)-(3-formyl-2-methylindolizin-1-yl)methylideneamino] acetate is CC(=O)O/N=C/c1c(C)c(C=O)n2ccccc12.
What is the InChIKey of [(E)-(3-formyl-2-methylindolizin-1-yl)methylideneamino] acetate?
The InChIKey is QGJVECODTGQICI-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-9-11(7-14-18-10(2)17)12-5-3-4-6-15(12)13(9)8-16/h3-8H,1-2H3/b14-7+.
What are the key properties of [(E)-(3-formyl-2-methylindolizin-1-yl)methylideneamino] acetate?
[(E)-(3-formyl-2-methylindolizin-1-yl)methylideneamino] acetate has a molecular weight of 244.25 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-formyl-2-methylindolizin-1-yl)methylideneamino] acetate is sourced from PubChem (CID 6900130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).