1-(2-bromo-7-ethyl-6-methylindolizin-5-yl)ethanone;formic acid

C14H16BrNO3 — CID 142300413

IUPAC1-(2-bromo-7-ethyl-6-methylindolizin-5-yl)ethanone;formic acid
SMILESCCc1cc2cc(Br)cn2c(C(C)=O)c1C.O=CO
InChIInChI=1S/C13H14BrNO.CH2O2/c1-4-10-5-12-6-11(14)7-15(12)13(8(10)2)9(3)16;2-1-3/h5-7H,4H2,1-3H3;1H,(H,2,3)
InChIKeyYZDLXHHNOSDZKO-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.48
Rot. Bonds2

About 1-(2-bromo-7-ethyl-6-methylindolizin-5-yl)ethanone;formic acid

1-(2-bromo-7-ethyl-6-methylindolizin-5-yl)ethanone;formic acid (PubChem CID 142300413) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 1-(2-bromo-7-ethyl-6-methylindolizin-5-yl)ethanone;formic acid.

Molecular Properties

Compound Name1-(2-bromo-7-ethyl-6-methylindolizin-5-yl)ethanone;formic acid
PubChem CID142300413
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name1-(2-bromo-7-ethyl-6-methylindolizin-5-yl)ethanone;formic acid
SMILESCCc1cc2cc(Br)cn2c(C(C)=O)c1C.O=CO
InChIInChI=1S/C13H14BrNO.CH2O2/c1-4-10-5-12-6-11(14)7-15(12)13(8(10)2)9(3)16;2-1-3/h5-7H,4H2,1-3H3;1H,(H,2,3)
InChIKeyYZDLXHHNOSDZKO-UHFFFAOYSA-N
XLogP3.48
TPSA58.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-7-ethyl-6-methylindolizin-5-yl)ethanone;formic acid?
The IUPAC name of 1-(2-bromo-7-ethyl-6-methylindolizin-5-yl)ethanone;formic acid (CID 142300413) is 1-(2-bromo-7-ethyl-6-methylindolizin-5-yl)ethanone;formic acid.
What is the SMILES notation for 1-(2-bromo-7-ethyl-6-methylindolizin-5-yl)ethanone;formic acid?
The canonical SMILES for 1-(2-bromo-7-ethyl-6-methylindolizin-5-yl)ethanone;formic acid is CCc1cc2cc(Br)cn2c(C(C)=O)c1C.O=CO.
What is the InChIKey of 1-(2-bromo-7-ethyl-6-methylindolizin-5-yl)ethanone;formic acid?
The InChIKey is YZDLXHHNOSDZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO.CH2O2/c1-4-10-5-12-6-11(14)7-15(12)13(8(10)2)9(3)16;2-1-3/h5-7H,4H2,1-3H3;1H,(H,2,3).
What are the key properties of 1-(2-bromo-7-ethyl-6-methylindolizin-5-yl)ethanone;formic acid?
1-(2-bromo-7-ethyl-6-methylindolizin-5-yl)ethanone;formic acid has a molecular weight of 326.19 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-7-ethyl-6-methylindolizin-5-yl)ethanone;formic acid is sourced from PubChem (CID 142300413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).