3-butyl-8a-methylindolizin-1-one

C13H17NO — CID 102272771

IUPAC3-butyl-8a-methylindolizin-1-one
SMILESCCCCC1=CC(=O)C2(C)C=CC=CN12
InChIInChI=1S/C13H17NO/c1-3-4-7-11-10-12(15)13(2)8-5-6-9-14(11)13/h5-6,8-10H,3-4,7H2,1-2H3
InChIKeyJJYGEESMXYCWOJ-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.79
Rot. Bonds3

About 3-butyl-8a-methylindolizin-1-one

3-butyl-8a-methylindolizin-1-one (PubChem CID 102272771) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 3-butyl-8a-methylindolizin-1-one.

Molecular Properties

Compound Name3-butyl-8a-methylindolizin-1-one
PubChem CID102272771
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name3-butyl-8a-methylindolizin-1-one
SMILESCCCCC1=CC(=O)C2(C)C=CC=CN12
InChIInChI=1S/C13H17NO/c1-3-4-7-11-10-12(15)13(2)8-5-6-9-14(11)13/h5-6,8-10H,3-4,7H2,1-2H3
InChIKeyJJYGEESMXYCWOJ-UHFFFAOYSA-N
XLogP2.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-8a-methylindolizin-1-one?
The IUPAC name of 3-butyl-8a-methylindolizin-1-one (CID 102272771) is 3-butyl-8a-methylindolizin-1-one.
What is the SMILES notation for 3-butyl-8a-methylindolizin-1-one?
The canonical SMILES for 3-butyl-8a-methylindolizin-1-one is CCCCC1=CC(=O)C2(C)C=CC=CN12.
What is the InChIKey of 3-butyl-8a-methylindolizin-1-one?
The InChIKey is JJYGEESMXYCWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-3-4-7-11-10-12(15)13(2)8-5-6-9-14(11)13/h5-6,8-10H,3-4,7H2,1-2H3.
What are the key properties of 3-butyl-8a-methylindolizin-1-one?
3-butyl-8a-methylindolizin-1-one has a molecular weight of 203.28 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8a-methylindolizin-1-one is sourced from PubChem (CID 102272771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).