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

C19H14N2O4 — CID 72792826

IUPAC4-[3-(3,4-dihydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol
SMILESOc1ccc(-c2cnc3[nH]cc(-c4ccc(O)c(O)c4)c3c2)cc1O
InChIInChI=1S/C19H14N2O4/c22-15-3-1-10(6-17(15)24)12-5-13-14(9-21-19(13)20-8-12)11-2-4-16(23)18(25)7-11/h1-9,22-25H,(H,20,21)
InChIKeyCJTAMMDFIMBFDQ-UHFFFAOYSA-N
MW334.33 g/mol
LogP3.72
Rot. Bonds2

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

4-[3-(3,4-dihydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol (PubChem CID 72792826) has the molecular formula C19H14N2O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is 4-[3-(3,4-dihydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-(3,4-dihydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol
PubChem CID72792826
Molecular FormulaC19H14N2O4
Molecular Weight334.33 g/mol
Exact Mass334.10
IUPAC Name4-[3-(3,4-dihydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol
SMILESOc1ccc(-c2cnc3[nH]cc(-c4ccc(O)c(O)c4)c3c2)cc1O
InChIInChI=1S/C19H14N2O4/c22-15-3-1-10(6-17(15)24)12-5-13-14(9-21-19(13)20-8-12)11-2-4-16(23)18(25)7-11/h1-9,22-25H,(H,20,21)
InChIKeyCJTAMMDFIMBFDQ-UHFFFAOYSA-N
XLogP3.72
TPSA109.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-(3,4-dihydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dihydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol?
The IUPAC name of 4-[3-(3,4-dihydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol (CID 72792826) is 4-[3-(3,4-dihydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-(3,4-dihydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol?
The canonical SMILES for 4-[3-(3,4-dihydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol is Oc1ccc(-c2cnc3[nH]cc(-c4ccc(O)c(O)c4)c3c2)cc1O.
What is the InChIKey of 4-[3-(3,4-dihydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol?
The InChIKey is CJTAMMDFIMBFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4/c22-15-3-1-10(6-17(15)24)12-5-13-14(9-21-19(13)20-8-12)11-2-4-16(23)18(25)7-11/h1-9,22-25H,(H,20,21).
What are the key properties of 4-[3-(3,4-dihydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol?
4-[3-(3,4-dihydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol has a molecular weight of 334.33 g/mol, XLogP of 3.72, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dihydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol is sourced from PubChem (CID 72792826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).