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

C13H17NO — CID 135011054

IUPAC3-tert-butyl-8a-methylindolizin-1-one
SMILESCC(C)(C)C1=CC(=O)C2(C)C=CC=CN12
InChIInChI=1S/C13H17NO/c1-12(2,3)10-9-11(15)13(4)7-5-6-8-14(10)13/h5-9H,1-4H3
InChIKeyREDIMYBSPSIXMY-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.64
Rot. Bonds

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

3-tert-butyl-8a-methylindolizin-1-one (PubChem CID 135011054) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 3-tert-butyl-8a-methylindolizin-1-one.

Molecular Properties

Compound Name3-tert-butyl-8a-methylindolizin-1-one
PubChem CID135011054
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name3-tert-butyl-8a-methylindolizin-1-one
SMILESCC(C)(C)C1=CC(=O)C2(C)C=CC=CN12
InChIInChI=1S/C13H17NO/c1-12(2,3)10-9-11(15)13(4)7-5-6-8-14(10)13/h5-9H,1-4H3
InChIKeyREDIMYBSPSIXMY-UHFFFAOYSA-N
XLogP2.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-8a-methylindolizin-1-one?
The IUPAC name of 3-tert-butyl-8a-methylindolizin-1-one (CID 135011054) is 3-tert-butyl-8a-methylindolizin-1-one.
What is the SMILES notation for 3-tert-butyl-8a-methylindolizin-1-one?
The canonical SMILES for 3-tert-butyl-8a-methylindolizin-1-one is CC(C)(C)C1=CC(=O)C2(C)C=CC=CN12.
What is the InChIKey of 3-tert-butyl-8a-methylindolizin-1-one?
The InChIKey is REDIMYBSPSIXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-12(2,3)10-9-11(15)13(4)7-5-6-8-14(10)13/h5-9H,1-4H3.
What are the key properties of 3-tert-butyl-8a-methylindolizin-1-one?
3-tert-butyl-8a-methylindolizin-1-one has a molecular weight of 203.28 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-8a-methylindolizin-1-one is sourced from PubChem (CID 135011054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).