2-iodo-8a-methyl-3-(2-phenylmethoxyethyl)indolizin-1-one

C18H18INO2 — CID 135013306

IUPAC2-iodo-8a-methyl-3-(2-phenylmethoxyethyl)indolizin-1-one
SMILESCC12C=CC=CN1C(CCOCc1ccccc1)=C(I)C2=O
InChIInChI=1S/C18H18INO2/c1-18-10-5-6-11-20(18)15(16(19)17(18)21)9-12-22-13-14-7-3-2-4-8-14/h2-8,10-11H,9,12-13H2,1H3
InChIKeySWXUKXQKZVIWTO-UHFFFAOYSA-N
MW407.25 g/mol
LogP3.97
Rot. Bonds5

About 2-iodo-8a-methyl-3-(2-phenylmethoxyethyl)indolizin-1-one

2-iodo-8a-methyl-3-(2-phenylmethoxyethyl)indolizin-1-one (PubChem CID 135013306) has the molecular formula C18H18INO2 and a molecular weight of 407.25 g/mol. Its IUPAC name is 2-iodo-8a-methyl-3-(2-phenylmethoxyethyl)indolizin-1-one.

Molecular Properties

Compound Name2-iodo-8a-methyl-3-(2-phenylmethoxyethyl)indolizin-1-one
PubChem CID135013306
Molecular FormulaC18H18INO2
Molecular Weight407.25 g/mol
Exact Mass407.04
IUPAC Name2-iodo-8a-methyl-3-(2-phenylmethoxyethyl)indolizin-1-one
SMILESCC12C=CC=CN1C(CCOCc1ccccc1)=C(I)C2=O
InChIInChI=1S/C18H18INO2/c1-18-10-5-6-11-20(18)15(16(19)17(18)21)9-12-22-13-14-7-3-2-4-8-14/h2-8,10-11H,9,12-13H2,1H3
InChIKeySWXUKXQKZVIWTO-UHFFFAOYSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-3-(2-phenylmethoxyethyl)-1,3-oxazolidine-2,4-dione
CID 72841415
1-iodo-4-(3-phenylmethoxypropyl)benzene
CID 10937065
ethane;2-phenylmethoxyethanamine
CID 142016503
1-iodo-3,5-bis(3-phenylmethoxypropyl)benzene
CID 10907222
1-benzyl-3-[3-benzyl-2-(2-phenylmethoxyethyl)phenoxy]-2-(2-phenylmethoxyethyl)benzene
CID 140993797
2-iodoethoxymethylbenzene
CID 10355314
N-methylmethanamine;phenylmethoxymethylbenzene
CID 70181699
5,5-dimethyl-1-(2-phenylmethoxyethyl)imidazolidin-2-one
CID 21460407
2,2-dimethyl-4-phenylmethoxy-1-oxa-4-azaspiro[4.6]undeca-6,8,10-trien-3-one
CID 154722316
ethane;phenylmethoxymethylbenzene
CID 90943549
N-methyl-5-(2-phenylethoxymethyl)pyridin-2-amine
CID 114996967
2-[2-(2-phenylmethoxyethoxy)ethyl]isoindole-1,3-dione
CID 51354396

Frequently Asked Questions

What is the IUPAC name of 2-iodo-8a-methyl-3-(2-phenylmethoxyethyl)indolizin-1-one?
The IUPAC name of 2-iodo-8a-methyl-3-(2-phenylmethoxyethyl)indolizin-1-one (CID 135013306) is 2-iodo-8a-methyl-3-(2-phenylmethoxyethyl)indolizin-1-one.
What is the SMILES notation for 2-iodo-8a-methyl-3-(2-phenylmethoxyethyl)indolizin-1-one?
The canonical SMILES for 2-iodo-8a-methyl-3-(2-phenylmethoxyethyl)indolizin-1-one is CC12C=CC=CN1C(CCOCc1ccccc1)=C(I)C2=O.
What is the InChIKey of 2-iodo-8a-methyl-3-(2-phenylmethoxyethyl)indolizin-1-one?
The InChIKey is SWXUKXQKZVIWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18INO2/c1-18-10-5-6-11-20(18)15(16(19)17(18)21)9-12-22-13-14-7-3-2-4-8-14/h2-8,10-11H,9,12-13H2,1H3.
What are the key properties of 2-iodo-8a-methyl-3-(2-phenylmethoxyethyl)indolizin-1-one?
2-iodo-8a-methyl-3-(2-phenylmethoxyethyl)indolizin-1-one has a molecular weight of 407.25 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-8a-methyl-3-(2-phenylmethoxyethyl)indolizin-1-one is sourced from PubChem (CID 135013306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).