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

C20H21FN4O3S — CID 22508860

IUPAC4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methyl-6-(3-methylsulfinylpropoxy)pyrrolo[2,1-f][1,2,4]triazine
SMILESCc1cc2c(F)c(Oc3ncnn4cc(OCCCS(C)=O)c(C)c34)ccc2[nH]1
InChIInChI=1S/C20H21FN4O3S/c1-12-9-14-15(24-12)5-6-16(18(14)21)28-20-19-13(2)17(10-25(19)23-11-22-20)27-7-4-8-29(3)26/h5-6,9-11,24H,4,7-8H2,1-3H3
InChIKeyNITGHBQGHFGWPO-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.91
Rot. Bonds7

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

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methyl-6-(3-methylsulfinylpropoxy)pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 22508860) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methyl-6-(3-methylsulfinylpropoxy)pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methyl-6-(3-methylsulfinylpropoxy)pyrrolo[2,1-f][1,2,4]triazine
PubChem CID22508860
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methyl-6-(3-methylsulfinylpropoxy)pyrrolo[2,1-f][1,2,4]triazine
SMILESCc1cc2c(F)c(Oc3ncnn4cc(OCCCS(C)=O)c(C)c34)ccc2[nH]1
InChIInChI=1S/C20H21FN4O3S/c1-12-9-14-15(24-12)5-6-16(18(14)21)28-20-19-13(2)17(10-25(19)23-11-22-20)27-7-4-8-29(3)26/h5-6,9-11,24H,4,7-8H2,1-3H3
InChIKeyNITGHBQGHFGWPO-UHFFFAOYSA-N
XLogP3.91
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methyl-6-(3-methylsulfinylpropoxy)pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methyl-6-(3-methylsulfinylpropoxy)pyrrolo[2,1-f][1,2,4]triazine (CID 22508860) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methyl-6-(3-methylsulfinylpropoxy)pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methyl-6-(3-methylsulfinylpropoxy)pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methyl-6-(3-methylsulfinylpropoxy)pyrrolo[2,1-f][1,2,4]triazine is Cc1cc2c(F)c(Oc3ncnn4cc(OCCCS(C)=O)c(C)c34)ccc2[nH]1.
What is the InChIKey of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methyl-6-(3-methylsulfinylpropoxy)pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is NITGHBQGHFGWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-12-9-14-15(24-12)5-6-16(18(14)21)28-20-19-13(2)17(10-25(19)23-11-22-20)27-7-4-8-29(3)26/h5-6,9-11,24H,4,7-8H2,1-3H3.
What are the key properties of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methyl-6-(3-methylsulfinylpropoxy)pyrrolo[2,1-f][1,2,4]triazine?
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methyl-6-(3-methylsulfinylpropoxy)pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 416.48 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methyl-6-(3-methylsulfinylpropoxy)pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 22508860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).