6-(3-diethoxyphosphorylpropoxy)-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine

C23H28FN4O5P — CID 87214144

IUPAC6-(3-diethoxyphosphorylpropoxy)-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine
SMILESCCOP(=O)(CCCOc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C)OCC
InChIInChI=1S/C23H28FN4O5P/c1-5-31-34(29,32-6-2)11-7-10-30-20-13-28-22(16(20)4)23(25-14-26-28)33-19-9-8-18-17(21(19)24)12-15(3)27-18/h8-9,12-14,27H,5-7,10-11H2,1-4H3
InChIKeyUTOIRJOCEQSWCU-UHFFFAOYSA-N
MW490.47 g/mol
LogP5.79
Rot. Bonds11

About 6-(3-diethoxyphosphorylpropoxy)-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine

6-(3-diethoxyphosphorylpropoxy)-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine (PubChem CID 87214144) has the molecular formula C23H28FN4O5P and a molecular weight of 490.47 g/mol. Its IUPAC name is 6-(3-diethoxyphosphorylpropoxy)-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name6-(3-diethoxyphosphorylpropoxy)-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine
PubChem CID87214144
Molecular FormulaC23H28FN4O5P
Molecular Weight490.47 g/mol
Exact Mass490.18
IUPAC Name6-(3-diethoxyphosphorylpropoxy)-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine
SMILESCCOP(=O)(CCCOc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C)OCC
InChIInChI=1S/C23H28FN4O5P/c1-5-31-34(29,32-6-2)11-7-10-30-20-13-28-22(16(20)4)23(25-14-26-28)33-19-9-8-18-17(21(19)24)12-15(3)27-18/h8-9,12-14,27H,5-7,10-11H2,1-4H3
InChIKeyUTOIRJOCEQSWCU-UHFFFAOYSA-N
XLogP5.79
TPSA99.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.47
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-diethoxyphosphorylpropoxy)-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 6-(3-diethoxyphosphorylpropoxy)-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine (CID 87214144) is 6-(3-diethoxyphosphorylpropoxy)-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 6-(3-diethoxyphosphorylpropoxy)-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 6-(3-diethoxyphosphorylpropoxy)-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine is CCOP(=O)(CCCOc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C)OCC.
What is the InChIKey of 6-(3-diethoxyphosphorylpropoxy)-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is UTOIRJOCEQSWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN4O5P/c1-5-31-34(29,32-6-2)11-7-10-30-20-13-28-22(16(20)4)23(25-14-26-28)33-19-9-8-18-17(21(19)24)12-15(3)27-18/h8-9,12-14,27H,5-7,10-11H2,1-4H3.
What are the key properties of 6-(3-diethoxyphosphorylpropoxy)-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine?
6-(3-diethoxyphosphorylpropoxy)-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 490.47 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-diethoxyphosphorylpropoxy)-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 87214144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).