2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl-methylcarbamic acid

C17H15BrFN3O3 — CID 138734260

IUPAC2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl-methylcarbamic acid
SMILESCN(CCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)O
InChIInChI=1S/C17H15BrFN3O3/c1-22(17(23)24)6-7-25-11-3-5-12(14(19)9-11)16-13-4-2-10(18)8-15(13)20-21-16/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H,23,24)
InChIKeyDANNHGOQYYTTHV-UHFFFAOYSA-N
MW408.23 g/mol
LogP4.12
Rot. Bonds5

About 2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl-methylcarbamic acid

2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl-methylcarbamic acid (PubChem CID 138734260) has the molecular formula C17H15BrFN3O3 and a molecular weight of 408.23 g/mol. Its IUPAC name is 2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl-methylcarbamic acid.

Molecular Properties

Compound Name2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl-methylcarbamic acid
PubChem CID138734260
Molecular FormulaC17H15BrFN3O3
Molecular Weight408.23 g/mol
Exact Mass407.03
IUPAC Name2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl-methylcarbamic acid
SMILESCN(CCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)O
InChIInChI=1S/C17H15BrFN3O3/c1-22(17(23)24)6-7-25-11-3-5-12(14(19)9-11)16-13-4-2-10(18)8-15(13)20-21-16/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H,23,24)
InChIKeyDANNHGOQYYTTHV-UHFFFAOYSA-N
XLogP4.12
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.23
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl-methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl-methylcarbamic acid?
The IUPAC name of 2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl-methylcarbamic acid (CID 138734260) is 2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl-methylcarbamic acid.
What is the SMILES notation for 2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl-methylcarbamic acid?
The canonical SMILES for 2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl-methylcarbamic acid is CN(CCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)O.
What is the InChIKey of 2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl-methylcarbamic acid?
The InChIKey is DANNHGOQYYTTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3O3/c1-22(17(23)24)6-7-25-11-3-5-12(14(19)9-11)16-13-4-2-10(18)8-15(13)20-21-16/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H,23,24).
What are the key properties of 2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl-methylcarbamic acid?
2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl-methylcarbamic acid has a molecular weight of 408.23 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl-methylcarbamic acid is sourced from PubChem (CID 138734260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).