5-bromo-3-(3-fluorophenyl)-6-methoxy-1-tritylindazole

C33H24BrFN2O — CID 22260940

IUPAC5-bromo-3-(3-fluorophenyl)-6-methoxy-1-tritylindazole
SMILESCOc1cc2c(cc1Br)c(-c1cccc(F)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H24BrFN2O/c1-38-31-22-30-28(21-29(31)34)32(23-12-11-19-27(35)20-23)36-37(30)33(24-13-5-2-6-14-24,25-15-7-3-8-16-25)26-17-9-4-10-18-26/h2-22H,1H3
InChIKeyJYXBBURGMMZGDX-UHFFFAOYSA-N
MW563.47 g/mol
LogP8.45
Rot. Bonds6

About 5-bromo-3-(3-fluorophenyl)-6-methoxy-1-tritylindazole

5-bromo-3-(3-fluorophenyl)-6-methoxy-1-tritylindazole (PubChem CID 22260940) has the molecular formula C33H24BrFN2O and a molecular weight of 563.47 g/mol. Its IUPAC name is 5-bromo-3-(3-fluorophenyl)-6-methoxy-1-tritylindazole.

Molecular Properties

Compound Name5-bromo-3-(3-fluorophenyl)-6-methoxy-1-tritylindazole
PubChem CID22260940
Molecular FormulaC33H24BrFN2O
Molecular Weight563.47 g/mol
Exact Mass562.11
IUPAC Name5-bromo-3-(3-fluorophenyl)-6-methoxy-1-tritylindazole
SMILESCOc1cc2c(cc1Br)c(-c1cccc(F)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H24BrFN2O/c1-38-31-22-30-28(21-29(31)34)32(23-12-11-19-27(35)20-23)36-37(30)33(24-13-5-2-6-14-24,25-15-7-3-8-16-25)26-17-9-4-10-18-26/h2-22H,1H3
InChIKeyJYXBBURGMMZGDX-UHFFFAOYSA-N
XLogP8.45
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.47
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 5-bromo-3-(3-fluorophenyl)-6-methoxy-1-tritylindazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3-fluorophenyl)-6-methoxy-1-tritylindazole?
The IUPAC name of 5-bromo-3-(3-fluorophenyl)-6-methoxy-1-tritylindazole (CID 22260940) is 5-bromo-3-(3-fluorophenyl)-6-methoxy-1-tritylindazole.
What is the SMILES notation for 5-bromo-3-(3-fluorophenyl)-6-methoxy-1-tritylindazole?
The canonical SMILES for 5-bromo-3-(3-fluorophenyl)-6-methoxy-1-tritylindazole is COc1cc2c(cc1Br)c(-c1cccc(F)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-bromo-3-(3-fluorophenyl)-6-methoxy-1-tritylindazole?
The InChIKey is JYXBBURGMMZGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24BrFN2O/c1-38-31-22-30-28(21-29(31)34)32(23-12-11-19-27(35)20-23)36-37(30)33(24-13-5-2-6-14-24,25-15-7-3-8-16-25)26-17-9-4-10-18-26/h2-22H,1H3.
What are the key properties of 5-bromo-3-(3-fluorophenyl)-6-methoxy-1-tritylindazole?
5-bromo-3-(3-fluorophenyl)-6-methoxy-1-tritylindazole has a molecular weight of 563.47 g/mol, XLogP of 8.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3-fluorophenyl)-6-methoxy-1-tritylindazole is sourced from PubChem (CID 22260940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).