5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;1H-pyrrolo[2,3-b]pyridine

C21H17Br2N6P — CID 157443722

IUPAC5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;1H-pyrrolo[2,3-b]pyridine
SMILESBrc1cnc2[nH]ccc2c1.Pn1ccc2cc(Br)cnc21.c1cnc2[nH]ccc2c1
InChIInChI=1S/C7H6BrN2P.C7H5BrN2.C7H6N2/c8-6-3-5-1-2-10(11)7(5)9-4-6;8-6-3-5-1-2-9-7(5)10-4-6;1-2-6-3-5-9-7(6)8-4-1/h1-4H,11H2;1-4H,(H,9,10);1-5H,(H,8,9)
InChIKeyBRYZUOMEYVRJDR-UHFFFAOYSA-N
MW544.19 g/mol
LogP6.33
Rot. Bonds

About 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;1H-pyrrolo[2,3-b]pyridine

5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;1H-pyrrolo[2,3-b]pyridine (PubChem CID 157443722) has the molecular formula C21H17Br2N6P and a molecular weight of 544.19 g/mol. Its IUPAC name is 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;1H-pyrrolo[2,3-b]pyridine
PubChem CID157443722
Molecular FormulaC21H17Br2N6P
Molecular Weight544.19 g/mol
Exact Mass541.96
IUPAC Name5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;1H-pyrrolo[2,3-b]pyridine
SMILESBrc1cnc2[nH]ccc2c1.Pn1ccc2cc(Br)cnc21.c1cnc2[nH]ccc2c1
InChIInChI=1S/C7H6BrN2P.C7H5BrN2.C7H6N2/c8-6-3-5-1-2-10(11)7(5)9-4-6;8-6-3-5-1-2-9-7(5)10-4-6;1-2-6-3-5-9-7(6)8-4-1/h1-4H,11H2;1-4H,(H,9,10);1-5H,(H,8,9)
InChIKeyBRYZUOMEYVRJDR-UHFFFAOYSA-N
XLogP6.33
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.19
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;1H-pyrrolo[2,3-b]pyridine 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]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;1H-pyrrolo[2,3-b]pyridine (CID 157443722) is 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;1H-pyrrolo[2,3-b]pyridine is Brc1cnc2[nH]ccc2c1.Pn1ccc2cc(Br)cnc21.c1cnc2[nH]ccc2c1.
What is the InChIKey of 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;1H-pyrrolo[2,3-b]pyridine?
The InChIKey is BRYZUOMEYVRJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN2P.C7H5BrN2.C7H6N2/c8-6-3-5-1-2-10(11)7(5)9-4-6;8-6-3-5-1-2-9-7(5)10-4-6;1-2-6-3-5-9-7(6)8-4-1/h1-4H,11H2;1-4H,(H,9,10);1-5H,(H,8,9).
What are the key properties of 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;1H-pyrrolo[2,3-b]pyridine?
5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;1H-pyrrolo[2,3-b]pyridine has a molecular weight of 544.19 g/mol, XLogP of 6.33, 0 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]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 157443722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).