[2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-methylcarbamic acid

C21H22BrFN4O4 — CID 138734252

IUPAC[2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-methylcarbamic acid
SMILESCN(CC(=O)N(C)CCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)O
InChIInChI=1S/C21H22BrFN4O4/c1-26(19(28)12-27(2)21(29)30)8-3-9-31-14-5-7-15(17(23)11-14)20-16-6-4-13(22)10-18(16)24-25-20/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,24,25)(H,29,30)
InChIKeyYOPZUVXQYNQURP-UHFFFAOYSA-N
MW493.33 g/mol
LogP3.97
Rot. Bonds8

About [2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-methylcarbamic acid

[2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-methylcarbamic acid (PubChem CID 138734252) has the molecular formula C21H22BrFN4O4 and a molecular weight of 493.33 g/mol. Its IUPAC name is [2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-methylcarbamic acid.

Molecular Properties

Compound Name[2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-methylcarbamic acid
PubChem CID138734252
Molecular FormulaC21H22BrFN4O4
Molecular Weight493.33 g/mol
Exact Mass492.08
IUPAC Name[2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-methylcarbamic acid
SMILESCN(CC(=O)N(C)CCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)O
InChIInChI=1S/C21H22BrFN4O4/c1-26(19(28)12-27(2)21(29)30)8-3-9-31-14-5-7-15(17(23)11-14)20-16-6-4-13(22)10-18(16)24-25-20/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,24,25)(H,29,30)
InChIKeyYOPZUVXQYNQURP-UHFFFAOYSA-N
XLogP3.97
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.33
LogP ≤ 53.97
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]propyl-methylamino]-2-oxoethyl]-methylcarbamic acid?
The IUPAC name of [2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-methylcarbamic acid (CID 138734252) is [2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-methylcarbamic acid.
What is the SMILES notation for [2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-methylcarbamic acid?
The canonical SMILES for [2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-methylcarbamic acid is CN(CC(=O)N(C)CCCOc1ccc(-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]propyl-methylamino]-2-oxoethyl]-methylcarbamic acid?
The InChIKey is YOPZUVXQYNQURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN4O4/c1-26(19(28)12-27(2)21(29)30)8-3-9-31-14-5-7-15(17(23)11-14)20-16-6-4-13(22)10-18(16)24-25-20/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,24,25)(H,29,30).
What are the key properties of [2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-methylcarbamic acid?
[2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-methylcarbamic acid has a molecular weight of 493.33 g/mol, XLogP of 3.97, 8 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]propyl-methylamino]-2-oxoethyl]-methylcarbamic acid is sourced from PubChem (CID 138734252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).