3-ethenyl-4-methoxy-1-tritylindazole-5-carboxylic acid

C30H24N2O3 — CID 23070152

IUPAC3-ethenyl-4-methoxy-1-tritylindazole-5-carboxylic acid
SMILESC=Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(C(=O)O)c(OC)c12
InChIInChI=1S/C30H24N2O3/c1-3-25-27-26(20-19-24(29(33)34)28(27)35-2)32(31-25)30(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h3-20H,1H2,2H3,(H,33,34)
InChIKeyXYRKUFJRYBKXIQ-UHFFFAOYSA-N
MW460.53 g/mol
LogP6.23
Rot. Bonds7

About 3-ethenyl-4-methoxy-1-tritylindazole-5-carboxylic acid

3-ethenyl-4-methoxy-1-tritylindazole-5-carboxylic acid (PubChem CID 23070152) has the molecular formula C30H24N2O3 and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-ethenyl-4-methoxy-1-tritylindazole-5-carboxylic acid.

Molecular Properties

Compound Name3-ethenyl-4-methoxy-1-tritylindazole-5-carboxylic acid
PubChem CID23070152
Molecular FormulaC30H24N2O3
Molecular Weight460.53 g/mol
Exact Mass460.18
IUPAC Name3-ethenyl-4-methoxy-1-tritylindazole-5-carboxylic acid
SMILESC=Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(C(=O)O)c(OC)c12
InChIInChI=1S/C30H24N2O3/c1-3-25-27-26(20-19-24(29(33)34)28(27)35-2)32(31-25)30(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h3-20H,1H2,2H3,(H,33,34)
InChIKeyXYRKUFJRYBKXIQ-UHFFFAOYSA-N
XLogP6.23
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 56.23
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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Related Compounds

6-hydroxy-N-(3-methoxyphenyl)-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide
CID 145966299
Synthesis of 4-[3-(2-fluoro-6-methoxy-benzoyl)indazol-1-yl]benzoic acid
CID 132017302
Benzoic acid, p-(3-methoxy-1H-indazol-1-yl)-, butyl ester
CID 30388
Benzoic acid, p-(3-(benzyloxy)-1H-indazol-1-yl)-, butyl ester
CID 34282
4-[5-(4-Methoxyphenyl)-3-phenylpyrazol-1-yl]benzoic acid
CID 164627570
Benzydamine salicylate
CID 173701
3-(3-Fluoro-phenyl)-6-methoxy-1H-indazole-5-carboxylic Acid
CID 22260956
3-(3-fluorophenyl)-4-methoxy-1H-indazole-5-carboxylic acid
CID 22260957
3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid
CID 59796984
3-[(E)-2-(2-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid
CID 59797056
3-[(E)-2-(4-Fluorophenyl)-vinyl]-4-(2-hydroxyethoxy)-1H-indazole-1,5-dicarboxylic Acid 1-tert-butyl Ester 5-ethyl Ester
CID 59797235
3-[(E)-2-(4-fluorophenyl)-vinyl]-4-methoxy-1H-indazole-5-carboxylic acid
CID 59797243

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-4-methoxy-1-tritylindazole-5-carboxylic acid?
The IUPAC name of 3-ethenyl-4-methoxy-1-tritylindazole-5-carboxylic acid (CID 23070152) is 3-ethenyl-4-methoxy-1-tritylindazole-5-carboxylic acid.
What is the SMILES notation for 3-ethenyl-4-methoxy-1-tritylindazole-5-carboxylic acid?
The canonical SMILES for 3-ethenyl-4-methoxy-1-tritylindazole-5-carboxylic acid is C=Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(C(=O)O)c(OC)c12.
What is the InChIKey of 3-ethenyl-4-methoxy-1-tritylindazole-5-carboxylic acid?
The InChIKey is XYRKUFJRYBKXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O3/c1-3-25-27-26(20-19-24(29(33)34)28(27)35-2)32(31-25)30(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h3-20H,1H2,2H3,(H,33,34).
What are the key properties of 3-ethenyl-4-methoxy-1-tritylindazole-5-carboxylic acid?
3-ethenyl-4-methoxy-1-tritylindazole-5-carboxylic acid has a molecular weight of 460.53 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-4-methoxy-1-tritylindazole-5-carboxylic acid is sourced from PubChem (CID 23070152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).