4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol

C19H14N2O3 — CID 72792831

IUPAC4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol
SMILESOc1ccc(-c2c[nH]c3ncc(-c4ccc(O)c(O)c4)cc23)cc1
InChIInChI=1S/C19H14N2O3/c22-14-4-1-11(2-5-14)16-10-21-19-15(16)7-13(9-20-19)12-3-6-17(23)18(24)8-12/h1-10,22-24H,(H,20,21)
InChIKeyHBCKPNCVCXUSEU-UHFFFAOYSA-N
MW318.33 g/mol
LogP4.01
Rot. Bonds2

About 4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol

4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol (PubChem CID 72792831) has the molecular formula C19H14N2O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol
PubChem CID72792831
Molecular FormulaC19H14N2O3
Molecular Weight318.33 g/mol
Exact Mass318.10
IUPAC Name4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol
SMILESOc1ccc(-c2c[nH]c3ncc(-c4ccc(O)c(O)c4)cc23)cc1
InChIInChI=1S/C19H14N2O3/c22-14-4-1-11(2-5-14)16-10-21-19-15(16)7-13(9-20-19)12-3-6-17(23)18(24)8-12/h1-10,22-24H,(H,20,21)
InChIKeyHBCKPNCVCXUSEU-UHFFFAOYSA-N
XLogP4.01
TPSA89.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol?
The IUPAC name of 4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol (CID 72792831) is 4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol?
The canonical SMILES for 4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol is Oc1ccc(-c2c[nH]c3ncc(-c4ccc(O)c(O)c4)cc23)cc1.
What is the InChIKey of 4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol?
The InChIKey is HBCKPNCVCXUSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3/c22-14-4-1-11(2-5-14)16-10-21-19-15(16)7-13(9-20-19)12-3-6-17(23)18(24)8-12/h1-10,22-24H,(H,20,21).
What are the key properties of 4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol?
4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol has a molecular weight of 318.33 g/mol, XLogP of 4.01, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol is sourced from PubChem (CID 72792831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).