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

C30H23N3O — CID 23070127

IUPAC3-ethenyl-4-methoxy-1-tritylindazole-5-carbonitrile
SMILESC=Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(C#N)c(OC)c12
InChIInChI=1S/C30H23N3O/c1-3-26-28-27(20-19-22(21-31)29(28)34-2)33(32-26)30(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h3-20H,1H2,2H3
InChIKeyVBSBSLQGIXAASS-UHFFFAOYSA-N
MW441.53 g/mol
LogP6.40
Rot. Bonds6

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

3-ethenyl-4-methoxy-1-tritylindazole-5-carbonitrile (PubChem CID 23070127) has the molecular formula C30H23N3O and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-ethenyl-4-methoxy-1-tritylindazole-5-carbonitrile.

Molecular Properties

Compound Name3-ethenyl-4-methoxy-1-tritylindazole-5-carbonitrile
PubChem CID23070127
Molecular FormulaC30H23N3O
Molecular Weight441.53 g/mol
Exact Mass441.18
IUPAC Name3-ethenyl-4-methoxy-1-tritylindazole-5-carbonitrile
SMILESC=Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(C#N)c(OC)c12
InChIInChI=1S/C30H23N3O/c1-3-26-28-27(20-19-22(21-31)29(28)34-2)33(32-26)30(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h3-20H,1H2,2H3
InChIKeyVBSBSLQGIXAASS-UHFFFAOYSA-N
XLogP6.40
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 56.40
H-Bond Donors ≤ 50
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-ethenyl-4-methoxy-1-tritylindazole-5-carbonitrile?
The IUPAC name of 3-ethenyl-4-methoxy-1-tritylindazole-5-carbonitrile (CID 23070127) is 3-ethenyl-4-methoxy-1-tritylindazole-5-carbonitrile.
What is the SMILES notation for 3-ethenyl-4-methoxy-1-tritylindazole-5-carbonitrile?
The canonical SMILES for 3-ethenyl-4-methoxy-1-tritylindazole-5-carbonitrile is C=Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(C#N)c(OC)c12.
What is the InChIKey of 3-ethenyl-4-methoxy-1-tritylindazole-5-carbonitrile?
The InChIKey is VBSBSLQGIXAASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O/c1-3-26-28-27(20-19-22(21-31)29(28)34-2)33(32-26)30(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h3-20H,1H2,2H3.
What are the key properties of 3-ethenyl-4-methoxy-1-tritylindazole-5-carbonitrile?
3-ethenyl-4-methoxy-1-tritylindazole-5-carbonitrile has a molecular weight of 441.53 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-4-methoxy-1-tritylindazole-5-carbonitrile is sourced from PubChem (CID 23070127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).