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

C20H21BrFN3O4 — CID 138734156

IUPAC2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl-methylcarbamic acid
SMILESCN(CCOCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)O
InChIInChI=1S/C20H21BrFN3O4/c1-25(20(26)27)7-10-28-8-2-9-29-14-4-6-15(17(22)12-14)19-16-5-3-13(21)11-18(16)23-24-19/h3-6,11-12H,2,7-10H2,1H3,(H,23,24)(H,26,27)
InChIKeyFTLZCESBCVISIC-UHFFFAOYSA-N
MW466.31 g/mol
LogP4.53
Rot. Bonds9

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

2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl-methylcarbamic acid (PubChem CID 138734156) 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-methylcarbamic acid.

Molecular Properties

Compound Name2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl-methylcarbamic acid
PubChem CID138734156
Molecular FormulaC20H21BrFN3O4
Molecular Weight466.31 g/mol
Exact Mass465.07
IUPAC Name2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl-methylcarbamic acid
SMILESCN(CCOCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)O
InChIInChI=1S/C20H21BrFN3O4/c1-25(20(26)27)7-10-28-8-2-9-29-14-4-6-15(17(22)12-14)19-16-5-3-13(21)11-18(16)23-24-19/h3-6,11-12H,2,7-10H2,1H3,(H,23,24)(H,26,27)
InChIKeyFTLZCESBCVISIC-UHFFFAOYSA-N
XLogP4.53
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.31
LogP ≤ 54.53
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 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl-methylcarbamic acid?
The IUPAC name of 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl-methylcarbamic acid (CID 138734156) is 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl-methylcarbamic acid.
What is the SMILES notation for 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl-methylcarbamic acid?
The canonical SMILES for 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl-methylcarbamic acid is CN(CCOCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)O.
What is the InChIKey of 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl-methylcarbamic acid?
The InChIKey is FTLZCESBCVISIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN3O4/c1-25(20(26)27)7-10-28-8-2-9-29-14-4-6-15(17(22)12-14)19-16-5-3-13(21)11-18(16)23-24-19/h3-6,11-12H,2,7-10H2,1H3,(H,23,24)(H,26,27).
What are the key properties of 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl-methylcarbamic acid?
2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl-methylcarbamic acid has a molecular weight of 466.31 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 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-methylcarbamic acid is sourced from PubChem (CID 138734156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).