3-[[6-fluoro-2-oxo-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-5-yl]oxy]propyl acetate

C20H17FN2O4 — CID 23645085

IUPAC3-[[6-fluoro-2-oxo-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-5-yl]oxy]propyl acetate
SMILESCC(=O)OCCCOc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O
InChIInChI=1S/C20H17FN2O4/c1-11(24)26-8-3-9-27-16-10-12(14-4-2-7-22-14)17-19-15(23-20(17)25)6-5-13(21)18(16)19/h2,4-7,10,22H,3,8-9H2,1H3,(H,23,25)
InChIKeyQOJOAVBAWGWCCH-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.87
Rot. Bonds6

About 3-[[6-fluoro-2-oxo-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-5-yl]oxy]propyl acetate

3-[[6-fluoro-2-oxo-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-5-yl]oxy]propyl acetate (PubChem CID 23645085) has the molecular formula C20H17FN2O4 and a molecular weight of 368.36 g/mol. Its IUPAC name is 3-[[6-fluoro-2-oxo-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-5-yl]oxy]propyl acetate.

Molecular Properties

Compound Name3-[[6-fluoro-2-oxo-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-5-yl]oxy]propyl acetate
PubChem CID23645085
Molecular FormulaC20H17FN2O4
Molecular Weight368.36 g/mol
Exact Mass368.12
IUPAC Name3-[[6-fluoro-2-oxo-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-5-yl]oxy]propyl acetate
SMILESCC(=O)OCCCOc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O
InChIInChI=1S/C20H17FN2O4/c1-11(24)26-8-3-9-27-16-10-12(14-4-2-7-22-14)17-19-15(23-20(17)25)6-5-13(21)18(16)19/h2,4-7,10,22H,3,8-9H2,1H3,(H,23,25)
InChIKeyQOJOAVBAWGWCCH-UHFFFAOYSA-N
XLogP3.87
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-fluoro-2-oxo-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-5-yl]oxy]propyl acetate?
The IUPAC name of 3-[[6-fluoro-2-oxo-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-5-yl]oxy]propyl acetate (CID 23645085) is 3-[[6-fluoro-2-oxo-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-5-yl]oxy]propyl acetate.
What is the SMILES notation for 3-[[6-fluoro-2-oxo-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-5-yl]oxy]propyl acetate?
The canonical SMILES for 3-[[6-fluoro-2-oxo-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-5-yl]oxy]propyl acetate is CC(=O)OCCCOc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O.
What is the InChIKey of 3-[[6-fluoro-2-oxo-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-5-yl]oxy]propyl acetate?
The InChIKey is QOJOAVBAWGWCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O4/c1-11(24)26-8-3-9-27-16-10-12(14-4-2-7-22-14)17-19-15(23-20(17)25)6-5-13(21)18(16)19/h2,4-7,10,22H,3,8-9H2,1H3,(H,23,25).
What are the key properties of 3-[[6-fluoro-2-oxo-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-5-yl]oxy]propyl acetate?
3-[[6-fluoro-2-oxo-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-5-yl]oxy]propyl acetate has a molecular weight of 368.36 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-fluoro-2-oxo-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-5-yl]oxy]propyl acetate is sourced from PubChem (CID 23645085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).