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

C21H23BrFN3O4 — CID 138734213

IUPAC3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl-methylcarbamic acid
SMILESCN(CCCOCCOc1ccc(-c2nn(C)c3cc(Br)ccc23)c(F)c1)C(=O)O
InChIInChI=1S/C21H23BrFN3O4/c1-25(21(27)28)8-3-9-29-10-11-30-15-5-7-16(18(23)13-15)20-17-6-4-14(22)12-19(17)26(2)24-20/h4-7,12-13H,3,8-11H2,1-2H3,(H,27,28)
InChIKeyYRFFZIRXEFUHHI-UHFFFAOYSA-N
MW480.33 g/mol
LogP4.54
Rot. Bonds9

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

3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl-methylcarbamic acid (PubChem CID 138734213) 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-methylcarbamic acid.

Molecular Properties

Compound Name3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl-methylcarbamic acid
PubChem CID138734213
Molecular FormulaC21H23BrFN3O4
Molecular Weight480.33 g/mol
Exact Mass479.09
IUPAC Name3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl-methylcarbamic acid
SMILESCN(CCCOCCOc1ccc(-c2nn(C)c3cc(Br)ccc23)c(F)c1)C(=O)O
InChIInChI=1S/C21H23BrFN3O4/c1-25(21(27)28)8-3-9-29-10-11-30-15-5-7-16(18(23)13-15)20-17-6-4-14(22)12-19(17)26(2)24-20/h4-7,12-13H,3,8-11H2,1-2H3,(H,27,28)
InChIKeyYRFFZIRXEFUHHI-UHFFFAOYSA-N
XLogP4.54
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.33
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylcarbamic acid?
The IUPAC name of 3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl-methylcarbamic acid (CID 138734213) is 3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl-methylcarbamic acid.
What is the SMILES notation for 3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl-methylcarbamic acid?
The canonical SMILES for 3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl-methylcarbamic acid is CN(CCCOCCOc1ccc(-c2nn(C)c3cc(Br)ccc23)c(F)c1)C(=O)O.
What is the InChIKey of 3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl-methylcarbamic acid?
The InChIKey is YRFFZIRXEFUHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFN3O4/c1-25(21(27)28)8-3-9-29-10-11-30-15-5-7-16(18(23)13-15)20-17-6-4-14(22)12-19(17)26(2)24-20/h4-7,12-13H,3,8-11H2,1-2H3,(H,27,28).
What are the key properties of 3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl-methylcarbamic acid?
3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl-methylcarbamic acid has a molecular weight of 480.33 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-methylcarbamic acid is sourced from PubChem (CID 138734213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).