5-bromo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

C20H21BBr2N4O2 — CID 159532855

IUPAC5-bromo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESBrc1cnc2[nH]ccc2c1.CC1(C)OB(c2c[nH]c3ncc(Br)cc23)OC1(C)C
InChIInChI=1S/C13H16BBrN2O2.C7H5BrN2/c1-12(2)13(3,4)19-14(18-12)10-7-17-11-9(10)5-8(15)6-16-11;8-6-3-5-1-2-9-7(5)10-4-6/h5-7H,1-4H3,(H,16,17);1-4H,(H,9,10)
InChIKeyMDFIXECXABCKFH-UHFFFAOYSA-N
MW520.03 g/mol
LogP4.95
Rot. Bonds1

About 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

5-bromo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 159532855) has the molecular formula C20H21BBr2N4O2 and a molecular weight of 520.03 g/mol. Its IUPAC name is 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID159532855
Molecular FormulaC20H21BBr2N4O2
Molecular Weight520.03 g/mol
Exact Mass518.01
IUPAC Name5-bromo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESBrc1cnc2[nH]ccc2c1.CC1(C)OB(c2c[nH]c3ncc(Br)cc23)OC1(C)C
InChIInChI=1S/C13H16BBrN2O2.C7H5BrN2/c1-12(2)13(3,4)19-14(18-12)10-7-17-11-9(10)5-8(15)6-16-11;8-6-3-5-1-2-9-7(5)10-4-6/h5-7H,1-4H3,(H,16,17);1-4H,(H,9,10)
InChIKeyMDFIXECXABCKFH-UHFFFAOYSA-N
XLogP4.95
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.03
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine (CID 159532855) is 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine is Brc1cnc2[nH]ccc2c1.CC1(C)OB(c2c[nH]c3ncc(Br)cc23)OC1(C)C.
What is the InChIKey of 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is MDFIXECXABCKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BBrN2O2.C7H5BrN2/c1-12(2)13(3,4)19-14(18-12)10-7-17-11-9(10)5-8(15)6-16-11;8-6-3-5-1-2-9-7(5)10-4-6/h5-7H,1-4H3,(H,16,17);1-4H,(H,9,10).
What are the key properties of 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
5-bromo-1H-pyrrolo[2,3-b]pyridine;5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 520.03 g/mol, XLogP of 4.95, 1 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-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 159532855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).