3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine

C19H21BrFN3O2 — CID 138734199

IUPAC3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine
SMILESCNCCCOCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C19H21BrFN3O2/c1-22-7-2-8-25-9-10-26-14-4-6-15(17(21)12-14)19-16-5-3-13(20)11-18(16)23-24-19/h3-6,11-12,22H,2,7-10H2,1H3,(H,23,24)
InChIKeyJVPVQGAEPBJIMZ-UHFFFAOYSA-N
MW422.30 g/mol
LogP4.14
Rot. Bonds9

About 3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine

3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine (PubChem CID 138734199) has the molecular formula C19H21BrFN3O2 and a molecular weight of 422.30 g/mol. Its IUPAC name is 3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine
PubChem CID138734199
Molecular FormulaC19H21BrFN3O2
Molecular Weight422.30 g/mol
Exact Mass421.08
IUPAC Name3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine
SMILESCNCCCOCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C19H21BrFN3O2/c1-22-7-2-8-25-9-10-26-14-4-6-15(17(21)12-14)19-16-5-3-13(20)11-18(16)23-24-19/h3-6,11-12,22H,2,7-10H2,1H3,(H,23,24)
InChIKeyJVPVQGAEPBJIMZ-UHFFFAOYSA-N
XLogP4.14
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine?
The IUPAC name of 3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine (CID 138734199) is 3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine?
The canonical SMILES for 3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine is CNCCCOCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1.
What is the InChIKey of 3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine?
The InChIKey is JVPVQGAEPBJIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrFN3O2/c1-22-7-2-8-25-9-10-26-14-4-6-15(17(21)12-14)19-16-5-3-13(20)11-18(16)23-24-19/h3-6,11-12,22H,2,7-10H2,1H3,(H,23,24).
What are the key properties of 3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine?
3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine has a molecular weight of 422.30 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine is sourced from PubChem (CID 138734199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).