5-ethenoxy-3-iodo-1-tritylindazole

C28H21IN2O — CID 90399005

IUPAC5-ethenoxy-3-iodo-1-tritylindazole
SMILESC=COc1ccc2c(c1)c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H21IN2O/c1-2-32-24-18-19-26-25(20-24)27(29)30-31(26)28(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h2-20H,1H2
InChIKeyFIJMPUVSQROBPE-UHFFFAOYSA-N
MW528.39 g/mol
LogP7.00
Rot. Bonds6

About 5-ethenoxy-3-iodo-1-tritylindazole

5-ethenoxy-3-iodo-1-tritylindazole (PubChem CID 90399005) has the molecular formula C28H21IN2O and a molecular weight of 528.39 g/mol. Its IUPAC name is 5-ethenoxy-3-iodo-1-tritylindazole.

Molecular Properties

Compound Name5-ethenoxy-3-iodo-1-tritylindazole
PubChem CID90399005
Molecular FormulaC28H21IN2O
Molecular Weight528.39 g/mol
Exact Mass528.07
IUPAC Name5-ethenoxy-3-iodo-1-tritylindazole
SMILESC=COc1ccc2c(c1)c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H21IN2O/c1-2-32-24-18-19-26-25(20-24)27(29)30-31(26)28(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h2-20H,1H2
InChIKeyFIJMPUVSQROBPE-UHFFFAOYSA-N
XLogP7.00
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.39
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 5-ethenoxy-3-iodo-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

Related Compounds

5-ethenoxy-3-methyl-1-tritylindazole
CID 129288156
zinc;5-cyclopropyloxy-3-iodo-1-tritylindazole;diiodomethane;ethane;5-ethenoxy-3-iodo-1-tritylindazole;2,2,2-trifluoroacetic acid
CID 161137903
6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine
CID 161440732
(3-iodo-1-tritylpyrazolo[3,4-c]pyridin-5-yl)carbamic acid
CID 141079201
2-(3-iodo-1-tritylindazol-5-yl)-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid
CID 122588764
5-fluoro-3-iodo-1-tritylpyrazolo[5,4-b]pyridine
CID 176620839
3-bromo-5-chloro-1-tritylpyrazole
CID 135206927
6-chloro-3-iodo-4-methyl-1-tritylpyrazolo[4,3-c]pyridine
CID 161431757
3-iodo-5-(1-methylcyclopropyl)oxy-1-tritylpyrazolo[4,3-b]pyridine
CID 165137182
3-iodo-6-(1-phenylethyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one
CID 136984246
3-ethenyl-6-fluoro-1-tritylindazole-5-carboxylic acid
CID 23070204
ethane-1,2-diol;1-ethenoxy-4-(2-phenylpropan-2-yl)benzene
CID 66741878

Frequently Asked Questions

What is the IUPAC name of 5-ethenoxy-3-iodo-1-tritylindazole?
The IUPAC name of 5-ethenoxy-3-iodo-1-tritylindazole (CID 90399005) is 5-ethenoxy-3-iodo-1-tritylindazole.
What is the SMILES notation for 5-ethenoxy-3-iodo-1-tritylindazole?
The canonical SMILES for 5-ethenoxy-3-iodo-1-tritylindazole is C=COc1ccc2c(c1)c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-ethenoxy-3-iodo-1-tritylindazole?
The InChIKey is FIJMPUVSQROBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21IN2O/c1-2-32-24-18-19-26-25(20-24)27(29)30-31(26)28(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h2-20H,1H2.
What are the key properties of 5-ethenoxy-3-iodo-1-tritylindazole?
5-ethenoxy-3-iodo-1-tritylindazole has a molecular weight of 528.39 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenoxy-3-iodo-1-tritylindazole is sourced from PubChem (CID 90399005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).