1-[3-(5,6,7,8-tetrahydroindolizin-3-yl)phenyl]ethanone

C16H17NO — CID 101464125

IUPAC1-[3-(5,6,7,8-tetrahydroindolizin-3-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(-c2ccc3n2CCCC3)c1
InChIInChI=1S/C16H17NO/c1-12(18)13-5-4-6-14(11-13)16-9-8-15-7-2-3-10-17(15)16/h4-6,8-9,11H,2-3,7,10H2,1H3
InChIKeyZJEWPOVJVVORBJ-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.69
Rot. Bonds2

About 1-[3-(5,6,7,8-tetrahydroindolizin-3-yl)phenyl]ethanone

1-[3-(5,6,7,8-tetrahydroindolizin-3-yl)phenyl]ethanone (PubChem CID 101464125) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 1-[3-(5,6,7,8-tetrahydroindolizin-3-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(5,6,7,8-tetrahydroindolizin-3-yl)phenyl]ethanone
PubChem CID101464125
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name1-[3-(5,6,7,8-tetrahydroindolizin-3-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(-c2ccc3n2CCCC3)c1
InChIInChI=1S/C16H17NO/c1-12(18)13-5-4-6-14(11-13)16-9-8-15-7-2-3-10-17(15)16/h4-6,8-9,11H,2-3,7,10H2,1H3
InChIKeyZJEWPOVJVVORBJ-UHFFFAOYSA-N
XLogP3.69
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5,6,7,8-tetrahydroindolizin-3-yl)phenyl]ethanone?
The IUPAC name of 1-[3-(5,6,7,8-tetrahydroindolizin-3-yl)phenyl]ethanone (CID 101464125) is 1-[3-(5,6,7,8-tetrahydroindolizin-3-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(5,6,7,8-tetrahydroindolizin-3-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-(5,6,7,8-tetrahydroindolizin-3-yl)phenyl]ethanone is CC(=O)c1cccc(-c2ccc3n2CCCC3)c1.
What is the InChIKey of 1-[3-(5,6,7,8-tetrahydroindolizin-3-yl)phenyl]ethanone?
The InChIKey is ZJEWPOVJVVORBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-12(18)13-5-4-6-14(11-13)16-9-8-15-7-2-3-10-17(15)16/h4-6,8-9,11H,2-3,7,10H2,1H3.
What are the key properties of 1-[3-(5,6,7,8-tetrahydroindolizin-3-yl)phenyl]ethanone?
1-[3-(5,6,7,8-tetrahydroindolizin-3-yl)phenyl]ethanone has a molecular weight of 239.32 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5,6,7,8-tetrahydroindolizin-3-yl)phenyl]ethanone is sourced from PubChem (CID 101464125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).