(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,2-difluoro-1,3-benzodioxol-4-yl)methanol

C15H9BrF2N2O3 — CID 58086501

IUPAC(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,2-difluoro-1,3-benzodioxol-4-yl)methanol
SMILESOC(c1cccc2c1OC(F)(F)O2)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C15H9BrF2N2O3/c16-7-4-9-10(6-20-14(9)19-5-7)12(21)8-2-1-3-11-13(8)23-15(17,18)22-11/h1-6,12,21H,(H,19,20)
InChIKeyFBGQAHNDOJHYRL-UHFFFAOYSA-N
MW383.15 g/mol
LogP3.73
Rot. Bonds2

About (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,2-difluoro-1,3-benzodioxol-4-yl)methanol

(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,2-difluoro-1,3-benzodioxol-4-yl)methanol (PubChem CID 58086501) has the molecular formula C15H9BrF2N2O3 and a molecular weight of 383.15 g/mol. Its IUPAC name is (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,2-difluoro-1,3-benzodioxol-4-yl)methanol.

Molecular Properties

Compound Name(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,2-difluoro-1,3-benzodioxol-4-yl)methanol
PubChem CID58086501
Molecular FormulaC15H9BrF2N2O3
Molecular Weight383.15 g/mol
Exact Mass381.98
IUPAC Name(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,2-difluoro-1,3-benzodioxol-4-yl)methanol
SMILESOC(c1cccc2c1OC(F)(F)O2)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C15H9BrF2N2O3/c16-7-4-9-10(6-20-14(9)19-5-7)12(21)8-2-1-3-11-13(8)23-15(17,18)22-11/h1-6,12,21H,(H,19,20)
InChIKeyFBGQAHNDOJHYRL-UHFFFAOYSA-N
XLogP3.73
TPSA67.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.15
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,2-difluoro-1,3-benzodioxol-4-yl)methanol 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 (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,2-difluoro-1,3-benzodioxol-4-yl)methanol?
The IUPAC name of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,2-difluoro-1,3-benzodioxol-4-yl)methanol (CID 58086501) is (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,2-difluoro-1,3-benzodioxol-4-yl)methanol.
What is the SMILES notation for (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,2-difluoro-1,3-benzodioxol-4-yl)methanol?
The canonical SMILES for (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,2-difluoro-1,3-benzodioxol-4-yl)methanol is OC(c1cccc2c1OC(F)(F)O2)c1c[nH]c2ncc(Br)cc12.
What is the InChIKey of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,2-difluoro-1,3-benzodioxol-4-yl)methanol?
The InChIKey is FBGQAHNDOJHYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF2N2O3/c16-7-4-9-10(6-20-14(9)19-5-7)12(21)8-2-1-3-11-13(8)23-15(17,18)22-11/h1-6,12,21H,(H,19,20).
What are the key properties of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,2-difluoro-1,3-benzodioxol-4-yl)methanol?
(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,2-difluoro-1,3-benzodioxol-4-yl)methanol has a molecular weight of 383.15 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,2-difluoro-1,3-benzodioxol-4-yl)methanol is sourced from PubChem (CID 58086501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).