3-ethenyl-7-fluoro-1-tritylindazole-5-carboxylic acid

C29H21FN2O2 — CID 23070221

IUPAC3-ethenyl-7-fluoro-1-tritylindazole-5-carboxylic acid
SMILESC=Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2c(F)cc(C(=O)O)cc12
InChIInChI=1S/C29H21FN2O2/c1-2-26-24-18-20(28(33)34)19-25(30)27(24)32(31-26)29(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h2-19H,1H2,(H,33,34)
InChIKeyNQABJYBVHKWKFM-UHFFFAOYSA-N
MW448.50 g/mol
LogP6.36
Rot. Bonds6

About 3-ethenyl-7-fluoro-1-tritylindazole-5-carboxylic acid

3-ethenyl-7-fluoro-1-tritylindazole-5-carboxylic acid (PubChem CID 23070221) has the molecular formula C29H21FN2O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-ethenyl-7-fluoro-1-tritylindazole-5-carboxylic acid.

Molecular Properties

Compound Name3-ethenyl-7-fluoro-1-tritylindazole-5-carboxylic acid
PubChem CID23070221
Molecular FormulaC29H21FN2O2
Molecular Weight448.50 g/mol
Exact Mass448.16
IUPAC Name3-ethenyl-7-fluoro-1-tritylindazole-5-carboxylic acid
SMILESC=Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2c(F)cc(C(=O)O)cc12
InChIInChI=1S/C29H21FN2O2/c1-2-26-24-18-20(28(33)34)19-25(30)27(24)32(31-26)29(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h2-19H,1H2,(H,33,34)
InChIKeyNQABJYBVHKWKFM-UHFFFAOYSA-N
XLogP6.36
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 56.36
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 3-ethenyl-7-fluoro-1-tritylindazole-5-carboxylic acid?
The IUPAC name of 3-ethenyl-7-fluoro-1-tritylindazole-5-carboxylic acid (CID 23070221) is 3-ethenyl-7-fluoro-1-tritylindazole-5-carboxylic acid.
What is the SMILES notation for 3-ethenyl-7-fluoro-1-tritylindazole-5-carboxylic acid?
The canonical SMILES for 3-ethenyl-7-fluoro-1-tritylindazole-5-carboxylic acid is C=Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2c(F)cc(C(=O)O)cc12.
What is the InChIKey of 3-ethenyl-7-fluoro-1-tritylindazole-5-carboxylic acid?
The InChIKey is NQABJYBVHKWKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN2O2/c1-2-26-24-18-20(28(33)34)19-25(30)27(24)32(31-26)29(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h2-19H,1H2,(H,33,34).
What are the key properties of 3-ethenyl-7-fluoro-1-tritylindazole-5-carboxylic acid?
3-ethenyl-7-fluoro-1-tritylindazole-5-carboxylic acid has a molecular weight of 448.50 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-7-fluoro-1-tritylindazole-5-carboxylic acid is sourced from PubChem (CID 23070221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).