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

C19H19BrFN3O3 — CID 138734165

IUPAC3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamic acid
SMILESCN(CCCOc1ccc(-c2nn(C)c3cc(Br)ccc23)c(F)c1)C(=O)O
InChIInChI=1S/C19H19BrFN3O3/c1-23(19(25)26)8-3-9-27-13-5-7-14(16(21)11-13)18-15-6-4-12(20)10-17(15)24(2)22-18/h4-7,10-11H,3,8-9H2,1-2H3,(H,25,26)
InChIKeyGDYCGTJZJUTCBP-UHFFFAOYSA-N
MW436.28 g/mol
LogP4.52
Rot. Bonds6

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

3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamic acid (PubChem CID 138734165) has the molecular formula C19H19BrFN3O3 and a molecular weight of 436.28 g/mol. Its IUPAC name is 3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamic acid.

Molecular Properties

Compound Name3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamic acid
PubChem CID138734165
Molecular FormulaC19H19BrFN3O3
Molecular Weight436.28 g/mol
Exact Mass435.06
IUPAC Name3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamic acid
SMILESCN(CCCOc1ccc(-c2nn(C)c3cc(Br)ccc23)c(F)c1)C(=O)O
InChIInChI=1S/C19H19BrFN3O3/c1-23(19(25)26)8-3-9-27-13-5-7-14(16(21)11-13)18-15-6-4-12(20)10-17(15)24(2)22-18/h4-7,10-11H,3,8-9H2,1-2H3,(H,25,26)
InChIKeyGDYCGTJZJUTCBP-UHFFFAOYSA-N
XLogP4.52
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.28
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl-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 3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamic acid?
The IUPAC name of 3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamic acid (CID 138734165) is 3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamic acid.
What is the SMILES notation for 3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamic acid?
The canonical SMILES for 3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamic acid is CN(CCCOc1ccc(-c2nn(C)c3cc(Br)ccc23)c(F)c1)C(=O)O.
What is the InChIKey of 3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamic acid?
The InChIKey is GDYCGTJZJUTCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFN3O3/c1-23(19(25)26)8-3-9-27-13-5-7-14(16(21)11-13)18-15-6-4-12(20)10-17(15)24(2)22-18/h4-7,10-11H,3,8-9H2,1-2H3,(H,25,26).
What are the key properties of 3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamic acid?
3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamic acid has a molecular weight of 436.28 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamic acid is sourced from PubChem (CID 138734165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).