4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenol

C33H25BrN4O4 — CID 158917189

About 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenol

4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenol (PubChem CID 158917189) has the molecular formula C33H25BrN4O4 and a molecular weight of 621.49 g/mol. Its IUPAC name is 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenol.

Molecular Properties

• Compound Name: 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenol
• PubChem CID: 158917189
• Molecular Formula: C33H25BrN4O4
• Molecular Weight: 621.49 g/mol
• Exact Mass: 620.11
• IUPAC Name: 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenol
• SMILES: COc1cc(-c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)ccc1O.Oc1ccc(-c2c[nH]c3ncc(Br)cc23)cc1
• InChI: InChI=1S/C20H16N2O3.C13H9BrN2O/c1-25-19-9-13(4-7-18(19)24)14-8-16-17(11-22-20(16)21-10-14)12-2-5-15(23)6-3-12;14-9-5-11-12(7-16-13(11)15-6-9)8-1-3-10(17)4-2-8/h2-11,23-24H,1H3,(H,21,22);1-7,17H,(H,15,16)
• InChIKey: JHJIONXIAGCRFS-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 127.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.49
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenol?

The IUPAC name of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenol (CID 158917189) is 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenol.

What is the SMILES notation for 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenol?

The canonical SMILES for 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenol is COc1cc(-c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)ccc1O.Oc1ccc(-c2c[nH]c3ncc(Br)cc23)cc1.

What is the InChIKey of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenol?

The InChIKey is JHJIONXIAGCRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3.C13H9BrN2O/c1-25-19-9-13(4-7-18(19)24)14-8-16-17(11-22-20(16)21-10-14)12-2-5-15(23)6-3-12;14-9-5-11-12(7-16-13(11)15-6-9)8-1-3-10(17)4-2-8/h2-11,23-24H,1H3,(H,21,22);1-7,17H,(H,15,16).

What are the key properties of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenol?

4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenol has a molecular weight of 621.49 g/mol, XLogP of 8.01, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenol is sourced from PubChem (CID 158917189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).