2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxy]-N-methylethanamine

C20H23BrFN3O2 — CID 138734167

IUPAC2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxy]-N-methylethanamine
SMILESCNCCOCCCOc1ccc(-c2nn(C)c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C20H23BrFN3O2/c1-23-8-11-26-9-3-10-27-15-5-7-16(18(22)13-15)20-17-6-4-14(21)12-19(17)25(2)24-20/h4-7,12-13,23H,3,8-11H2,1-2H3
InChIKeyRSUJTYYDJSBSNA-UHFFFAOYSA-N
MW436.33 g/mol
LogP4.15
Rot. Bonds9

About 2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxy]-N-methylethanamine

2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxy]-N-methylethanamine (PubChem CID 138734167) has the molecular formula C20H23BrFN3O2 and a molecular weight of 436.33 g/mol. Its IUPAC name is 2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxy]-N-methylethanamine.

Molecular Properties

Compound Name2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxy]-N-methylethanamine
PubChem CID138734167
Molecular FormulaC20H23BrFN3O2
Molecular Weight436.33 g/mol
Exact Mass435.10
IUPAC Name2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxy]-N-methylethanamine
SMILESCNCCOCCCOc1ccc(-c2nn(C)c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C20H23BrFN3O2/c1-23-8-11-26-9-3-10-27-15-5-7-16(18(22)13-15)20-17-6-4-14(21)12-19(17)25(2)24-20/h4-7,12-13,23H,3,8-11H2,1-2H3
InChIKeyRSUJTYYDJSBSNA-UHFFFAOYSA-N
XLogP4.15
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxy]-N-methylethanamine 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-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxy]-N-methylethanamine?
The IUPAC name of 2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxy]-N-methylethanamine (CID 138734167) is 2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxy]-N-methylethanamine.
What is the SMILES notation for 2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxy]-N-methylethanamine?
The canonical SMILES for 2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxy]-N-methylethanamine is CNCCOCCCOc1ccc(-c2nn(C)c3cc(Br)ccc23)c(F)c1.
What is the InChIKey of 2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxy]-N-methylethanamine?
The InChIKey is RSUJTYYDJSBSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN3O2/c1-23-8-11-26-9-3-10-27-15-5-7-16(18(22)13-15)20-17-6-4-14(21)12-19(17)25(2)24-20/h4-7,12-13,23H,3,8-11H2,1-2H3.
What are the key properties of 2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxy]-N-methylethanamine?
2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxy]-N-methylethanamine has a molecular weight of 436.33 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxy]-N-methylethanamine is sourced from PubChem (CID 138734167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).