2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl N-methylcarbamate

C20H21BrFN3O4 — CID 138734157

IUPAC2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl N-methylcarbamate
SMILESCNC(=O)OCCOCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C20H21BrFN3O4/c1-23-20(26)29-10-9-27-7-2-8-28-14-4-6-15(17(22)12-14)19-16-5-3-13(21)11-18(16)24-25-19/h3-6,11-12H,2,7-10H2,1H3,(H,23,26)(H,24,25)
InChIKeyPVHVDNYLKJNVPW-UHFFFAOYSA-N
MW466.31 g/mol
LogP4.27
Rot. Bonds9

About 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl N-methylcarbamate

2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl N-methylcarbamate (PubChem CID 138734157) has the molecular formula C20H21BrFN3O4 and a molecular weight of 466.31 g/mol. Its IUPAC name is 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl N-methylcarbamate.

Molecular Properties

Compound Name2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl N-methylcarbamate
PubChem CID138734157
Molecular FormulaC20H21BrFN3O4
Molecular Weight466.31 g/mol
Exact Mass465.07
IUPAC Name2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl N-methylcarbamate
SMILESCNC(=O)OCCOCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C20H21BrFN3O4/c1-23-20(26)29-10-9-27-7-2-8-28-14-4-6-15(17(22)12-14)19-16-5-3-13(21)11-18(16)24-25-19/h3-6,11-12H,2,7-10H2,1H3,(H,23,26)(H,24,25)
InChIKeyPVHVDNYLKJNVPW-UHFFFAOYSA-N
XLogP4.27
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.31
LogP ≤ 54.27
H-Bond Donors ≤ 52
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 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl N-methylcarbamate?
The IUPAC name of 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl N-methylcarbamate (CID 138734157) is 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl N-methylcarbamate.
What is the SMILES notation for 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl N-methylcarbamate?
The canonical SMILES for 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl N-methylcarbamate is CNC(=O)OCCOCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1.
What is the InChIKey of 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl N-methylcarbamate?
The InChIKey is PVHVDNYLKJNVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN3O4/c1-23-20(26)29-10-9-27-7-2-8-28-14-4-6-15(17(22)12-14)19-16-5-3-13(21)11-18(16)24-25-19/h3-6,11-12H,2,7-10H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl N-methylcarbamate?
2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl N-methylcarbamate has a molecular weight of 466.31 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl N-methylcarbamate is sourced from PubChem (CID 138734157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).