4-[[(3,4-dihydroxyphenyl)methyl-(1H-indazol-6-yl)amino]methyl]benzene-1,2-diol

C21H19N3O4 — CID 52945447

IUPAC4-[[(3,4-dihydroxyphenyl)methyl-(1H-indazol-6-yl)amino]methyl]benzene-1,2-diol
SMILESOc1ccc(CN(Cc2ccc(O)c(O)c2)c2ccc3cn[nH]c3c2)cc1O
InChIInChI=1S/C21H19N3O4/c25-18-5-1-13(7-20(18)27)11-24(12-14-2-6-19(26)21(28)8-14)16-4-3-15-10-22-23-17(15)9-16/h1-10,25-28H,11-12H2,(H,22,23)
InChIKeyUTWQGCNVEJJEQY-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.59
Rot. Bonds5

About 4-[[(3,4-dihydroxyphenyl)methyl-(1H-indazol-6-yl)amino]methyl]benzene-1,2-diol

4-[[(3,4-dihydroxyphenyl)methyl-(1H-indazol-6-yl)amino]methyl]benzene-1,2-diol (PubChem CID 52945447) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 4-[[(3,4-dihydroxyphenyl)methyl-(1H-indazol-6-yl)amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[(3,4-dihydroxyphenyl)methyl-(1H-indazol-6-yl)amino]methyl]benzene-1,2-diol
PubChem CID52945447
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name4-[[(3,4-dihydroxyphenyl)methyl-(1H-indazol-6-yl)amino]methyl]benzene-1,2-diol
SMILESOc1ccc(CN(Cc2ccc(O)c(O)c2)c2ccc3cn[nH]c3c2)cc1O
InChIInChI=1S/C21H19N3O4/c25-18-5-1-13(7-20(18)27)11-24(12-14-2-6-19(26)21(28)8-14)16-4-3-15-10-22-23-17(15)9-16/h1-10,25-28H,11-12H2,(H,22,23)
InChIKeyUTWQGCNVEJJEQY-UHFFFAOYSA-N
XLogP3.59
TPSA112.84 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[[(3,4-dihydroxyphenyl)methyl-(1H-indazol-6-yl)amino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[(3,4-dihydroxyphenyl)methyl-(1H-indazol-6-yl)amino]methyl]benzene-1,2-diol (CID 52945447) is 4-[[(3,4-dihydroxyphenyl)methyl-(1H-indazol-6-yl)amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[(3,4-dihydroxyphenyl)methyl-(1H-indazol-6-yl)amino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[(3,4-dihydroxyphenyl)methyl-(1H-indazol-6-yl)amino]methyl]benzene-1,2-diol is Oc1ccc(CN(Cc2ccc(O)c(O)c2)c2ccc3cn[nH]c3c2)cc1O.
What is the InChIKey of 4-[[(3,4-dihydroxyphenyl)methyl-(1H-indazol-6-yl)amino]methyl]benzene-1,2-diol?
The InChIKey is UTWQGCNVEJJEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c25-18-5-1-13(7-20(18)27)11-24(12-14-2-6-19(26)21(28)8-14)16-4-3-15-10-22-23-17(15)9-16/h1-10,25-28H,11-12H2,(H,22,23).
What are the key properties of 4-[[(3,4-dihydroxyphenyl)methyl-(1H-indazol-6-yl)amino]methyl]benzene-1,2-diol?
4-[[(3,4-dihydroxyphenyl)methyl-(1H-indazol-6-yl)amino]methyl]benzene-1,2-diol has a molecular weight of 377.40 g/mol, XLogP of 3.59, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,4-dihydroxyphenyl)methyl-(1H-indazol-6-yl)amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 52945447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).