1-(5-ethyl-6-fluoro-3-iodo-1H-indol-2-yl)propan-1-one

C13H13FINO — CID 71025144

IUPAC1-(5-ethyl-6-fluoro-3-iodo-1H-indol-2-yl)propan-1-one
SMILESCCC(=O)c1[nH]c2cc(F)c(CC)cc2c1I
InChIInChI=1S/C13H13FINO/c1-3-7-5-8-10(6-9(7)14)16-13(12(8)15)11(17)4-2/h5-6,16H,3-4H2,1-2H3
InChIKeyCTNJDYMUFOSOKK-UHFFFAOYSA-N
MW345.16 g/mol
LogP4.07
Rot. Bonds3

About 1-(5-ethyl-6-fluoro-3-iodo-1H-indol-2-yl)propan-1-one

1-(5-ethyl-6-fluoro-3-iodo-1H-indol-2-yl)propan-1-one (PubChem CID 71025144) has the molecular formula C13H13FINO and a molecular weight of 345.16 g/mol. Its IUPAC name is 1-(5-ethyl-6-fluoro-3-iodo-1H-indol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-ethyl-6-fluoro-3-iodo-1H-indol-2-yl)propan-1-one
PubChem CID71025144
Molecular FormulaC13H13FINO
Molecular Weight345.16 g/mol
Exact Mass345.00
IUPAC Name1-(5-ethyl-6-fluoro-3-iodo-1H-indol-2-yl)propan-1-one
SMILESCCC(=O)c1[nH]c2cc(F)c(CC)cc2c1I
InChIInChI=1S/C13H13FINO/c1-3-7-5-8-10(6-9(7)14)16-13(12(8)15)11(17)4-2/h5-6,16H,3-4H2,1-2H3
InChIKeyCTNJDYMUFOSOKK-UHFFFAOYSA-N
XLogP4.07
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-6-fluoro-3-iodo-1H-indol-2-yl)propan-1-one?
The IUPAC name of 1-(5-ethyl-6-fluoro-3-iodo-1H-indol-2-yl)propan-1-one (CID 71025144) is 1-(5-ethyl-6-fluoro-3-iodo-1H-indol-2-yl)propan-1-one.
What is the SMILES notation for 1-(5-ethyl-6-fluoro-3-iodo-1H-indol-2-yl)propan-1-one?
The canonical SMILES for 1-(5-ethyl-6-fluoro-3-iodo-1H-indol-2-yl)propan-1-one is CCC(=O)c1[nH]c2cc(F)c(CC)cc2c1I.
What is the InChIKey of 1-(5-ethyl-6-fluoro-3-iodo-1H-indol-2-yl)propan-1-one?
The InChIKey is CTNJDYMUFOSOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FINO/c1-3-7-5-8-10(6-9(7)14)16-13(12(8)15)11(17)4-2/h5-6,16H,3-4H2,1-2H3.
What are the key properties of 1-(5-ethyl-6-fluoro-3-iodo-1H-indol-2-yl)propan-1-one?
1-(5-ethyl-6-fluoro-3-iodo-1H-indol-2-yl)propan-1-one has a molecular weight of 345.16 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-6-fluoro-3-iodo-1H-indol-2-yl)propan-1-one is sourced from PubChem (CID 71025144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).