[3-bromo-2-(4-methoxy-2-methylphenyl)indazol-5-yl] acetate

C17H15BrN2O3 — CID 150177461

IUPAC[3-bromo-2-(4-methoxy-2-methylphenyl)indazol-5-yl] acetate
SMILESCOc1ccc(-n2nc3ccc(OC(C)=O)cc3c2Br)c(C)c1
InChIInChI=1S/C17H15BrN2O3/c1-10-8-12(22-3)5-7-16(10)20-17(18)14-9-13(23-11(2)21)4-6-15(14)19-20/h4-9H,1-3H3
InChIKeyFKSHACQTGZCNLD-UHFFFAOYSA-N
MW375.22 g/mol
LogP4.03
Rot. Bonds3

About [3-bromo-2-(4-methoxy-2-methylphenyl)indazol-5-yl] acetate

[3-bromo-2-(4-methoxy-2-methylphenyl)indazol-5-yl] acetate (PubChem CID 150177461) has the molecular formula C17H15BrN2O3 and a molecular weight of 375.22 g/mol. Its IUPAC name is [3-bromo-2-(4-methoxy-2-methylphenyl)indazol-5-yl] acetate.

Molecular Properties

Compound Name[3-bromo-2-(4-methoxy-2-methylphenyl)indazol-5-yl] acetate
PubChem CID150177461
Molecular FormulaC17H15BrN2O3
Molecular Weight375.22 g/mol
Exact Mass374.03
IUPAC Name[3-bromo-2-(4-methoxy-2-methylphenyl)indazol-5-yl] acetate
SMILESCOc1ccc(-n2nc3ccc(OC(C)=O)cc3c2Br)c(C)c1
InChIInChI=1S/C17H15BrN2O3/c1-10-8-12(22-3)5-7-16(10)20-17(18)14-9-13(23-11(2)21)4-6-15(14)19-20/h4-9H,1-3H3
InChIKeyFKSHACQTGZCNLD-UHFFFAOYSA-N
XLogP4.03
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-(4-methoxy-2-methylphenyl)indazol-5-yl] acetate?
The IUPAC name of [3-bromo-2-(4-methoxy-2-methylphenyl)indazol-5-yl] acetate (CID 150177461) is [3-bromo-2-(4-methoxy-2-methylphenyl)indazol-5-yl] acetate.
What is the SMILES notation for [3-bromo-2-(4-methoxy-2-methylphenyl)indazol-5-yl] acetate?
The canonical SMILES for [3-bromo-2-(4-methoxy-2-methylphenyl)indazol-5-yl] acetate is COc1ccc(-n2nc3ccc(OC(C)=O)cc3c2Br)c(C)c1.
What is the InChIKey of [3-bromo-2-(4-methoxy-2-methylphenyl)indazol-5-yl] acetate?
The InChIKey is FKSHACQTGZCNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O3/c1-10-8-12(22-3)5-7-16(10)20-17(18)14-9-13(23-11(2)21)4-6-15(14)19-20/h4-9H,1-3H3.
What are the key properties of [3-bromo-2-(4-methoxy-2-methylphenyl)indazol-5-yl] acetate?
[3-bromo-2-(4-methoxy-2-methylphenyl)indazol-5-yl] acetate has a molecular weight of 375.22 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-(4-methoxy-2-methylphenyl)indazol-5-yl] acetate is sourced from PubChem (CID 150177461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).