3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylic acid

C36H27FN2O3 — CID 68931082

IUPAC3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylic acid
SMILESCOc1c(C(=O)O)ccc2c1c(/C=C/c1cccc(F)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H27FN2O3/c1-42-34-30(35(40)41)21-23-32-33(34)31(22-20-25-12-11-19-29(37)24-25)38-39(32)36(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-24H,1H3,(H,40,41)/b22-20+
InChIKeyYNNYZNODTKYVAF-LSDHQDQOSA-N
MW554.62 g/mol
LogP7.89
Rot. Bonds8

About 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylic acid

3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylic acid (PubChem CID 68931082) has the molecular formula C36H27FN2O3 and a molecular weight of 554.62 g/mol. Its IUPAC name is 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylic acid
PubChem CID68931082
Molecular FormulaC36H27FN2O3
Molecular Weight554.62 g/mol
Exact Mass554.20
IUPAC Name3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylic acid
SMILESCOc1c(C(=O)O)ccc2c1c(/C=C/c1cccc(F)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H27FN2O3/c1-42-34-30(35(40)41)21-23-32-33(34)31(22-20-25-12-11-19-29(37)24-25)38-39(32)36(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-24H,1H3,(H,40,41)/b22-20+
InChIKeyYNNYZNODTKYVAF-LSDHQDQOSA-N
XLogP7.89
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylic acid?
The IUPAC name of 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylic acid (CID 68931082) is 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylic acid.
What is the SMILES notation for 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylic acid?
The canonical SMILES for 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylic acid is COc1c(C(=O)O)ccc2c1c(/C=C/c1cccc(F)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylic acid?
The InChIKey is YNNYZNODTKYVAF-LSDHQDQOSA-N. The full InChI is InChI=1S/C36H27FN2O3/c1-42-34-30(35(40)41)21-23-32-33(34)31(22-20-25-12-11-19-29(37)24-25)38-39(32)36(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-24H,1H3,(H,40,41)/b22-20+.
What are the key properties of 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylic acid?
3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylic acid has a molecular weight of 554.62 g/mol, XLogP of 7.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylic acid is sourced from PubChem (CID 68931082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).