4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]aniline

C26H24FN3O — CID 22479842

IUPAC4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]aniline
SMILESNc1ccc(/C=C/c2ccc3c(c2)c(-c2ccc(F)cc2)nn3C2CCCCO2)cc1
InChIInChI=1S/C26H24FN3O/c27-21-11-9-20(10-12-21)26-23-17-19(5-4-18-6-13-22(28)14-7-18)8-15-24(23)30(29-26)25-3-1-2-16-31-25/h4-15,17,25H,1-3,16,28H2/b5-4+
InChIKeyQCXLRLQVXJZPFN-SNAWJCMRSA-N
MW413.50 g/mol
LogP6.29
Rot. Bonds4

About 4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]aniline

4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]aniline (PubChem CID 22479842) has the molecular formula C26H24FN3O and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]aniline.

Molecular Properties

Compound Name4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]aniline
PubChem CID22479842
Molecular FormulaC26H24FN3O
Molecular Weight413.50 g/mol
Exact Mass413.19
IUPAC Name4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]aniline
SMILESNc1ccc(/C=C/c2ccc3c(c2)c(-c2ccc(F)cc2)nn3C2CCCCO2)cc1
InChIInChI=1S/C26H24FN3O/c27-21-11-9-20(10-12-21)26-23-17-19(5-4-18-6-13-22(28)14-7-18)8-15-24(23)30(29-26)25-3-1-2-16-31-25/h4-15,17,25H,1-3,16,28H2/b5-4+
InChIKeyQCXLRLQVXJZPFN-SNAWJCMRSA-N
XLogP6.29
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]aniline?
The IUPAC name of 4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]aniline (CID 22479842) is 4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]aniline.
What is the SMILES notation for 4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]aniline?
The canonical SMILES for 4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]aniline is Nc1ccc(/C=C/c2ccc3c(c2)c(-c2ccc(F)cc2)nn3C2CCCCO2)cc1.
What is the InChIKey of 4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]aniline?
The InChIKey is QCXLRLQVXJZPFN-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H24FN3O/c27-21-11-9-20(10-12-21)26-23-17-19(5-4-18-6-13-22(28)14-7-18)8-15-24(23)30(29-26)25-3-1-2-16-31-25/h4-15,17,25H,1-3,16,28H2/b5-4+.
What are the key properties of 4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]aniline?
4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]aniline has a molecular weight of 413.50 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]aniline is sourced from PubChem (CID 22479842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).