3-iodo-4-methoxy-1-tritylindazole-5-carbonitrile

C28H20IN3O — CID 23070242

IUPAC3-iodo-4-methoxy-1-tritylindazole-5-carbonitrile
SMILESCOc1c(C#N)ccc2c1c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H20IN3O/c1-33-26-20(19-30)17-18-24-25(26)27(29)31-32(24)28(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-18H,1H3
InChIKeyTXEFBUOZIHZYAA-UHFFFAOYSA-N
MW541.39 g/mol
LogP6.36
Rot. Bonds5

About 3-iodo-4-methoxy-1-tritylindazole-5-carbonitrile

3-iodo-4-methoxy-1-tritylindazole-5-carbonitrile (PubChem CID 23070242) has the molecular formula C28H20IN3O and a molecular weight of 541.39 g/mol. Its IUPAC name is 3-iodo-4-methoxy-1-tritylindazole-5-carbonitrile.

Molecular Properties

Compound Name3-iodo-4-methoxy-1-tritylindazole-5-carbonitrile
PubChem CID23070242
Molecular FormulaC28H20IN3O
Molecular Weight541.39 g/mol
Exact Mass541.07
IUPAC Name3-iodo-4-methoxy-1-tritylindazole-5-carbonitrile
SMILESCOc1c(C#N)ccc2c1c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H20IN3O/c1-33-26-20(19-30)17-18-24-25(26)27(29)31-32(24)28(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-18H,1H3
InChIKeyTXEFBUOZIHZYAA-UHFFFAOYSA-N
XLogP6.36
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.39
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methoxy-1-tritylindazole-5-carbonitrile?
The IUPAC name of 3-iodo-4-methoxy-1-tritylindazole-5-carbonitrile (CID 23070242) is 3-iodo-4-methoxy-1-tritylindazole-5-carbonitrile.
What is the SMILES notation for 3-iodo-4-methoxy-1-tritylindazole-5-carbonitrile?
The canonical SMILES for 3-iodo-4-methoxy-1-tritylindazole-5-carbonitrile is COc1c(C#N)ccc2c1c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-iodo-4-methoxy-1-tritylindazole-5-carbonitrile?
The InChIKey is TXEFBUOZIHZYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20IN3O/c1-33-26-20(19-30)17-18-24-25(26)27(29)31-32(24)28(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-18H,1H3.
What are the key properties of 3-iodo-4-methoxy-1-tritylindazole-5-carbonitrile?
3-iodo-4-methoxy-1-tritylindazole-5-carbonitrile has a molecular weight of 541.39 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methoxy-1-tritylindazole-5-carbonitrile is sourced from PubChem (CID 23070242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).