6-[4-(6-bromo-2-methylindazol-3-yl)-3-fluorophenoxy]hexyl-methylcarbamic acid

C22H25BrFN3O3 — CID 138734197

IUPAC6-[4-(6-bromo-2-methylindazol-3-yl)-3-fluorophenoxy]hexyl-methylcarbamic acid
SMILESCN(CCCCCCOc1ccc(-c2c3ccc(Br)cc3nn2C)c(F)c1)C(=O)O
InChIInChI=1S/C22H25BrFN3O3/c1-26(22(28)29)11-5-3-4-6-12-30-16-8-10-17(19(24)14-16)21-18-9-7-15(23)13-20(18)25-27(21)2/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,28,29)
InChIKeyROHMHNASQLWKGD-UHFFFAOYSA-N
MW478.36 g/mol
LogP5.69
Rot. Bonds9

About 6-[4-(6-bromo-2-methylindazol-3-yl)-3-fluorophenoxy]hexyl-methylcarbamic acid

6-[4-(6-bromo-2-methylindazol-3-yl)-3-fluorophenoxy]hexyl-methylcarbamic acid (PubChem CID 138734197) has the molecular formula C22H25BrFN3O3 and a molecular weight of 478.36 g/mol. Its IUPAC name is 6-[4-(6-bromo-2-methylindazol-3-yl)-3-fluorophenoxy]hexyl-methylcarbamic acid.

Molecular Properties

Compound Name6-[4-(6-bromo-2-methylindazol-3-yl)-3-fluorophenoxy]hexyl-methylcarbamic acid
PubChem CID138734197
Molecular FormulaC22H25BrFN3O3
Molecular Weight478.36 g/mol
Exact Mass477.11
IUPAC Name6-[4-(6-bromo-2-methylindazol-3-yl)-3-fluorophenoxy]hexyl-methylcarbamic acid
SMILESCN(CCCCCCOc1ccc(-c2c3ccc(Br)cc3nn2C)c(F)c1)C(=O)O
InChIInChI=1S/C22H25BrFN3O3/c1-26(22(28)29)11-5-3-4-6-12-30-16-8-10-17(19(24)14-16)21-18-9-7-15(23)13-20(18)25-27(21)2/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,28,29)
InChIKeyROHMHNASQLWKGD-UHFFFAOYSA-N
XLogP5.69
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.36
LogP ≤ 55.69
H-Bond Donors ≤ 51
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 6-[4-(6-bromo-2-methylindazol-3-yl)-3-fluorophenoxy]hexyl-methylcarbamic acid?
The IUPAC name of 6-[4-(6-bromo-2-methylindazol-3-yl)-3-fluorophenoxy]hexyl-methylcarbamic acid (CID 138734197) is 6-[4-(6-bromo-2-methylindazol-3-yl)-3-fluorophenoxy]hexyl-methylcarbamic acid.
What is the SMILES notation for 6-[4-(6-bromo-2-methylindazol-3-yl)-3-fluorophenoxy]hexyl-methylcarbamic acid?
The canonical SMILES for 6-[4-(6-bromo-2-methylindazol-3-yl)-3-fluorophenoxy]hexyl-methylcarbamic acid is CN(CCCCCCOc1ccc(-c2c3ccc(Br)cc3nn2C)c(F)c1)C(=O)O.
What is the InChIKey of 6-[4-(6-bromo-2-methylindazol-3-yl)-3-fluorophenoxy]hexyl-methylcarbamic acid?
The InChIKey is ROHMHNASQLWKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrFN3O3/c1-26(22(28)29)11-5-3-4-6-12-30-16-8-10-17(19(24)14-16)21-18-9-7-15(23)13-20(18)25-27(21)2/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,28,29).
What are the key properties of 6-[4-(6-bromo-2-methylindazol-3-yl)-3-fluorophenoxy]hexyl-methylcarbamic acid?
6-[4-(6-bromo-2-methylindazol-3-yl)-3-fluorophenoxy]hexyl-methylcarbamic acid has a molecular weight of 478.36 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6-bromo-2-methylindazol-3-yl)-3-fluorophenoxy]hexyl-methylcarbamic acid is sourced from PubChem (CID 138734197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).