4-[[4-fluoro-2-(hydroxymethyl)-1H-indol-5-yl]oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol

C16H13FN4O3 — CID 118753101

IUPAC4-[[4-fluoro-2-(hydroxymethyl)-1H-indol-5-yl]oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol
SMILESCc1c(O)cn2ncnc(Oc3ccc4[nH]c(CO)cc4c3F)c12
InChIInChI=1S/C16H13FN4O3/c1-8-12(23)5-21-15(8)16(18-7-19-21)24-13-3-2-11-10(14(13)17)4-9(6-22)20-11/h2-5,7,20,22-23H,6H2,1H3
InChIKeyISHKPIXBYOQEOV-UHFFFAOYSA-N
MW328.30 g/mol
LogP2.65
Rot. Bonds3

About 4-[[4-fluoro-2-(hydroxymethyl)-1H-indol-5-yl]oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol

4-[[4-fluoro-2-(hydroxymethyl)-1H-indol-5-yl]oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol (PubChem CID 118753101) has the molecular formula C16H13FN4O3 and a molecular weight of 328.30 g/mol. Its IUPAC name is 4-[[4-fluoro-2-(hydroxymethyl)-1H-indol-5-yl]oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol.

Molecular Properties

Compound Name4-[[4-fluoro-2-(hydroxymethyl)-1H-indol-5-yl]oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol
PubChem CID118753101
Molecular FormulaC16H13FN4O3
Molecular Weight328.30 g/mol
Exact Mass328.10
IUPAC Name4-[[4-fluoro-2-(hydroxymethyl)-1H-indol-5-yl]oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol
SMILESCc1c(O)cn2ncnc(Oc3ccc4[nH]c(CO)cc4c3F)c12
InChIInChI=1S/C16H13FN4O3/c1-8-12(23)5-21-15(8)16(18-7-19-21)24-13-3-2-11-10(14(13)17)4-9(6-22)20-11/h2-5,7,20,22-23H,6H2,1H3
InChIKeyISHKPIXBYOQEOV-UHFFFAOYSA-N
XLogP2.65
TPSA95.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-2-(hydroxymethyl)-1H-indol-5-yl]oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol?
The IUPAC name of 4-[[4-fluoro-2-(hydroxymethyl)-1H-indol-5-yl]oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol (CID 118753101) is 4-[[4-fluoro-2-(hydroxymethyl)-1H-indol-5-yl]oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol.
What is the SMILES notation for 4-[[4-fluoro-2-(hydroxymethyl)-1H-indol-5-yl]oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol?
The canonical SMILES for 4-[[4-fluoro-2-(hydroxymethyl)-1H-indol-5-yl]oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol is Cc1c(O)cn2ncnc(Oc3ccc4[nH]c(CO)cc4c3F)c12.
What is the InChIKey of 4-[[4-fluoro-2-(hydroxymethyl)-1H-indol-5-yl]oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol?
The InChIKey is ISHKPIXBYOQEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O3/c1-8-12(23)5-21-15(8)16(18-7-19-21)24-13-3-2-11-10(14(13)17)4-9(6-22)20-11/h2-5,7,20,22-23H,6H2,1H3.
What are the key properties of 4-[[4-fluoro-2-(hydroxymethyl)-1H-indol-5-yl]oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol?
4-[[4-fluoro-2-(hydroxymethyl)-1H-indol-5-yl]oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol has a molecular weight of 328.30 g/mol, XLogP of 2.65, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-2-(hydroxymethyl)-1H-indol-5-yl]oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol is sourced from PubChem (CID 118753101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).