4-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,2-diol

C21H16N2O2 — CID 135839331

IUPAC4-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,2-diol
SMILESOc1ccc(-c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)cc1O
InChIInChI=1S/C21H16N2O2/c24-20-11-8-16(13-21(20)25)15-7-9-17-18(22-23-19(17)12-15)10-6-14-4-2-1-3-5-14/h1-13,24-25H,(H,22,23)/b10-6+
InChIKeyRSQWXQATLHCXOO-UXBLZVDNSA-N
MW328.37 g/mol
LogP4.81
Rot. Bonds3

About 4-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,2-diol

4-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,2-diol (PubChem CID 135839331) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,2-diol
PubChem CID135839331
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Name4-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,2-diol
SMILESOc1ccc(-c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)cc1O
InChIInChI=1S/C21H16N2O2/c24-20-11-8-16(13-21(20)25)15-7-9-17-18(22-23-19(17)12-15)10-6-14-4-2-1-3-5-14/h1-13,24-25H,(H,22,23)/b10-6+
InChIKeyRSQWXQATLHCXOO-UXBLZVDNSA-N
XLogP4.81
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,2-diol?
The IUPAC name of 4-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,2-diol (CID 135839331) is 4-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,2-diol?
The canonical SMILES for 4-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,2-diol is Oc1ccc(-c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)cc1O.
What is the InChIKey of 4-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,2-diol?
The InChIKey is RSQWXQATLHCXOO-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H16N2O2/c24-20-11-8-16(13-21(20)25)15-7-9-17-18(22-23-19(17)12-15)10-6-14-4-2-1-3-5-14/h1-13,24-25H,(H,22,23)/b10-6+.
What are the key properties of 4-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,2-diol?
4-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,2-diol has a molecular weight of 328.37 g/mol, XLogP of 4.81, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,2-diol is sourced from PubChem (CID 135839331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).