3-butyl-2-iodo-8a-methylindolizin-1-one

C13H16INO — CID 135038429

IUPAC3-butyl-2-iodo-8a-methylindolizin-1-one
SMILESCCCCC1=C(I)C(=O)C2(C)C=CC=CN12
InChIInChI=1S/C13H16INO/c1-3-4-7-10-11(14)12(16)13(2)8-5-6-9-15(10)13/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyGIDVFDTUFDVDQJ-UHFFFAOYSA-N
MW329.18 g/mol
LogP3.55
Rot. Bonds3

About 3-butyl-2-iodo-8a-methylindolizin-1-one

3-butyl-2-iodo-8a-methylindolizin-1-one (PubChem CID 135038429) has the molecular formula C13H16INO and a molecular weight of 329.18 g/mol. Its IUPAC name is 3-butyl-2-iodo-8a-methylindolizin-1-one.

Molecular Properties

Compound Name3-butyl-2-iodo-8a-methylindolizin-1-one
PubChem CID135038429
Molecular FormulaC13H16INO
Molecular Weight329.18 g/mol
Exact Mass329.03
IUPAC Name3-butyl-2-iodo-8a-methylindolizin-1-one
SMILESCCCCC1=C(I)C(=O)C2(C)C=CC=CN12
InChIInChI=1S/C13H16INO/c1-3-4-7-10-11(14)12(16)13(2)8-5-6-9-15(10)13/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyGIDVFDTUFDVDQJ-UHFFFAOYSA-N
XLogP3.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-Iodo-8a-methylindolizin-1-one
CID 24950344
3-(Cyclohexen-1-yl)-8a-methylindolizin-1-one
CID 25105174
3-Butyl-8a-methylindolizin-1-one
CID 102272771
3,8a-Dimethylindolizin-1-one
CID 130031771
8a-Ethyl-3-methylindolizin-1-one
CID 130031772
3-Cyclopentyl-8a-methylindolizin-1-one
CID 135010649
3-Tert-butyl-8a-methylindolizin-1-one
CID 135011054
8a-Methyl-3-propan-2-ylindolizin-1-one
CID 135013122
3-Cyclopentyl-2-iodo-8a-methylindolizin-1-one
CID 135013161
3-Tert-butyl-2-iodo-8a-methylindolizin-1-one
CID 135013608
3-tert-butyl-2-iodo-9,10-dihydro-8H-cyclopenta[h]indolizin-1-one
CID 135038285
3-(Cyclohexen-1-yl)-2-iodo-8a-methylindolizin-1-one
CID 135038308

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-iodo-8a-methylindolizin-1-one?
The IUPAC name of 3-butyl-2-iodo-8a-methylindolizin-1-one (CID 135038429) is 3-butyl-2-iodo-8a-methylindolizin-1-one.
What is the SMILES notation for 3-butyl-2-iodo-8a-methylindolizin-1-one?
The canonical SMILES for 3-butyl-2-iodo-8a-methylindolizin-1-one is CCCCC1=C(I)C(=O)C2(C)C=CC=CN12.
What is the InChIKey of 3-butyl-2-iodo-8a-methylindolizin-1-one?
The InChIKey is GIDVFDTUFDVDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO/c1-3-4-7-10-11(14)12(16)13(2)8-5-6-9-15(10)13/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 3-butyl-2-iodo-8a-methylindolizin-1-one?
3-butyl-2-iodo-8a-methylindolizin-1-one has a molecular weight of 329.18 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-iodo-8a-methylindolizin-1-one is sourced from PubChem (CID 135038429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).