3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate

C21H23BrFN3O4 — CID 138734214

IUPAC3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate
SMILESCNC(=O)OCCCOCCOc1ccc(-c2nn(C)c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C21H23BrFN3O4/c1-24-21(27)30-9-3-8-28-10-11-29-15-5-7-16(18(23)13-15)20-17-6-4-14(22)12-19(17)26(2)25-20/h4-7,12-13H,3,8-11H2,1-2H3,(H,24,27)
InChIKeyYISDASBNVGGINJ-UHFFFAOYSA-N
MW480.33 g/mol
LogP4.28
Rot. Bonds9

About 3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate

3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate (PubChem CID 138734214) has the molecular formula C21H23BrFN3O4 and a molecular weight of 480.33 g/mol. Its IUPAC name is 3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate.

Molecular Properties

Compound Name3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate
PubChem CID138734214
Molecular FormulaC21H23BrFN3O4
Molecular Weight480.33 g/mol
Exact Mass479.09
IUPAC Name3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate
SMILESCNC(=O)OCCCOCCOc1ccc(-c2nn(C)c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C21H23BrFN3O4/c1-24-21(27)30-9-3-8-28-10-11-29-15-5-7-16(18(23)13-15)20-17-6-4-14(22)12-19(17)26(2)25-20/h4-7,12-13H,3,8-11H2,1-2H3,(H,24,27)
InChIKeyYISDASBNVGGINJ-UHFFFAOYSA-N
XLogP4.28
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.33
LogP ≤ 54.28
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 3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate?
The IUPAC name of 3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate (CID 138734214) is 3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate.
What is the SMILES notation for 3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate?
The canonical SMILES for 3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate is CNC(=O)OCCCOCCOc1ccc(-c2nn(C)c3cc(Br)ccc23)c(F)c1.
What is the InChIKey of 3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate?
The InChIKey is YISDASBNVGGINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFN3O4/c1-24-21(27)30-9-3-8-28-10-11-29-15-5-7-16(18(23)13-15)20-17-6-4-14(22)12-19(17)26(2)25-20/h4-7,12-13H,3,8-11H2,1-2H3,(H,24,27).
What are the key properties of 3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate?
3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate has a molecular weight of 480.33 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate is sourced from PubChem (CID 138734214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).