5-bromo-N-phenyl-1-tritylindazole-3-carboxamide

C33H24BrN3O — CID 68929236

IUPAC5-bromo-N-phenyl-1-tritylindazole-3-carboxamide
SMILESO=C(Nc1ccccc1)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C33H24BrN3O/c34-27-21-22-30-29(23-27)31(32(38)35-28-19-11-4-12-20-28)36-37(30)33(24-13-5-1-6-14-24,25-15-7-2-8-16-25)26-17-9-3-10-18-26/h1-23H,(H,35,38)
InChIKeyWKLMVPQUUWFIJM-UHFFFAOYSA-N
MW558.48 g/mol
LogP7.89
Rot. Bonds6

About 5-bromo-N-phenyl-1-tritylindazole-3-carboxamide

5-bromo-N-phenyl-1-tritylindazole-3-carboxamide (PubChem CID 68929236) has the molecular formula C33H24BrN3O and a molecular weight of 558.48 g/mol. Its IUPAC name is 5-bromo-N-phenyl-1-tritylindazole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-phenyl-1-tritylindazole-3-carboxamide
PubChem CID68929236
Molecular FormulaC33H24BrN3O
Molecular Weight558.48 g/mol
Exact Mass557.11
IUPAC Name5-bromo-N-phenyl-1-tritylindazole-3-carboxamide
SMILESO=C(Nc1ccccc1)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C33H24BrN3O/c34-27-21-22-30-29(23-27)31(32(38)35-28-19-11-4-12-20-28)36-37(30)33(24-13-5-1-6-14-24,25-15-7-2-8-16-25)26-17-9-3-10-18-26/h1-23H,(H,35,38)
InChIKeyWKLMVPQUUWFIJM-UHFFFAOYSA-N
XLogP7.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.48
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-phenyl-1-tritylindazole-3-carboxamide?
The IUPAC name of 5-bromo-N-phenyl-1-tritylindazole-3-carboxamide (CID 68929236) is 5-bromo-N-phenyl-1-tritylindazole-3-carboxamide.
What is the SMILES notation for 5-bromo-N-phenyl-1-tritylindazole-3-carboxamide?
The canonical SMILES for 5-bromo-N-phenyl-1-tritylindazole-3-carboxamide is O=C(Nc1ccccc1)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-N-phenyl-1-tritylindazole-3-carboxamide?
The InChIKey is WKLMVPQUUWFIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24BrN3O/c34-27-21-22-30-29(23-27)31(32(38)35-28-19-11-4-12-20-28)36-37(30)33(24-13-5-1-6-14-24,25-15-7-2-8-16-25)26-17-9-3-10-18-26/h1-23H,(H,35,38).
What are the key properties of 5-bromo-N-phenyl-1-tritylindazole-3-carboxamide?
5-bromo-N-phenyl-1-tritylindazole-3-carboxamide has a molecular weight of 558.48 g/mol, XLogP of 7.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-phenyl-1-tritylindazole-3-carboxamide is sourced from PubChem (CID 68929236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).