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

C20H21BrFN3O4 — CID 138734257

IUPAC3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate
SMILESCNC(=O)OCCCOCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C20H21BrFN3O4/c1-23-20(26)29-8-2-7-27-9-10-28-14-4-6-15(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)
InChIKeyPDAGEICZXLRWQA-UHFFFAOYSA-N
MW466.31 g/mol
LogP4.27
Rot. Bonds9

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

3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate (PubChem CID 138734257) has the molecular formula C20H21BrFN3O4 and a molecular weight of 466.31 g/mol. Its IUPAC name is 3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate.

Molecular Properties

Compound Name3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate
PubChem CID138734257
Molecular FormulaC20H21BrFN3O4
Molecular Weight466.31 g/mol
Exact Mass465.07
IUPAC Name3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate
SMILESCNC(=O)OCCCOCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C20H21BrFN3O4/c1-23-20(26)29-8-2-7-27-9-10-28-14-4-6-15(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)
InChIKeyPDAGEICZXLRWQA-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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Related Compounds

6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine
CID 138734236
6-bromo-3-[2-fluoro-4-[3-(pyrrolidin-2-ylmethoxy)propoxy]phenyl]-1H-indazole
CID 138734179
3-(2-fluoro-4-hexoxyphenyl)-6-methyl-1H-indazole
CID 162015544
6-[[3-(4-bromophenyl)-1H-indazol-6-yl]oxy]-N-methylhexan-1-amine;(E)-but-2-enedioic acid
CID 67596780
4-[2-(4-methylphenoxy)ethoxy]butyl N-methylcarbamate
CID 166004699
6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-(cyclopropylmethyl)hexan-1-amine
CID 138734358
6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-ol
CID 138734177
6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole
CID 138734223
2-[(5-bromo-2-fluorobenzoyl)amino]ethyl N-methylcarbamate
CID 139467608
6-bromo-3-(4-butoxy-2-fluorophenyl)-1-methylindazole;N-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propyl]cyclopropanamine
CID 158404703
2-fluoro-4-[2-(3-methoxypropoxy)ethoxy]-1-methylbenzene
CID 107171281
N-(6-bromo-1H-indazol-3-yl)-2-[3-[2-(2-methylpropoxy)ethoxy]phenyl]acetamide
CID 177233335

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate?
The IUPAC name of 3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate (CID 138734257) is 3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate.
What is the SMILES notation for 3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate?
The canonical SMILES for 3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate is CNC(=O)OCCCOCCOc1ccc(-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]propyl N-methylcarbamate?
The InChIKey is PDAGEICZXLRWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN3O4/c1-23-20(26)29-8-2-7-27-9-10-28-14-4-6-15(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 3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate?
3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]propyl 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 3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate is sourced from PubChem (CID 138734257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).