(5-bromo-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)-methylborinic acid

C12H15BBrN3O2 — CID 58318978

IUPAC(5-bromo-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)-methylborinic acid
SMILESCB(O)N1CCC2(CC1)C(=O)Nc1ncc(Br)cc12
InChIInChI=1S/C12H15BBrN3O2/c1-13(19)17-4-2-12(3-5-17)9-6-8(14)7-15-10(9)16-11(12)18/h6-7,19H,2-5H2,1H3,(H,15,16,18)
InChIKeyBFIGSSXZQFPVJV-UHFFFAOYSA-N
MW323.99 g/mol
LogP1.24
Rot. Bonds1

About (5-bromo-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)-methylborinic acid

(5-bromo-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)-methylborinic acid (PubChem CID 58318978) has the molecular formula C12H15BBrN3O2 and a molecular weight of 323.99 g/mol. Its IUPAC name is (5-bromo-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)-methylborinic acid.

Molecular Properties

Compound Name(5-bromo-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)-methylborinic acid
PubChem CID58318978
Molecular FormulaC12H15BBrN3O2
Molecular Weight323.99 g/mol
Exact Mass323.04
IUPAC Name(5-bromo-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)-methylborinic acid
SMILESCB(O)N1CCC2(CC1)C(=O)Nc1ncc(Br)cc12
InChIInChI=1S/C12H15BBrN3O2/c1-13(19)17-4-2-12(3-5-17)9-6-8(14)7-15-10(9)16-11(12)18/h6-7,19H,2-5H2,1H3,(H,15,16,18)
InChIKeyBFIGSSXZQFPVJV-UHFFFAOYSA-N
XLogP1.24
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.99
LogP ≤ 51.24
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-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)-methylborinic acid?
The IUPAC name of (5-bromo-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)-methylborinic acid (CID 58318978) is (5-bromo-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)-methylborinic acid.
What is the SMILES notation for (5-bromo-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)-methylborinic acid?
The canonical SMILES for (5-bromo-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)-methylborinic acid is CB(O)N1CCC2(CC1)C(=O)Nc1ncc(Br)cc12.
What is the InChIKey of (5-bromo-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)-methylborinic acid?
The InChIKey is BFIGSSXZQFPVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BBrN3O2/c1-13(19)17-4-2-12(3-5-17)9-6-8(14)7-15-10(9)16-11(12)18/h6-7,19H,2-5H2,1H3,(H,15,16,18).
What are the key properties of (5-bromo-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)-methylborinic acid?
(5-bromo-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)-methylborinic acid has a molecular weight of 323.99 g/mol, XLogP of 1.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)-methylborinic acid is sourced from PubChem (CID 58318978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).