methyl-[2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-1-yl]borinic acid

C24H24BN3O2 — CID 58318977

IUPACmethyl-[2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-1-yl]borinic acid
SMILESCB(O)N1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)c1ncccc12
InChIInChI=1S/C24H24BN3O2/c1-25(30)27-16-13-24(14-17-27)21-8-5-15-26-22(21)28(23(24)29)20-11-9-19(10-12-20)18-6-3-2-4-7-18/h2-12,15,30H,13-14,16-17H2,1H3
InChIKeyZBLFEWHIFDDYQL-UHFFFAOYSA-N
MW397.29 g/mol
LogP3.87
Rot. Bonds3

About methyl-[2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-1-yl]borinic acid

methyl-[2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-1-yl]borinic acid (PubChem CID 58318977) has the molecular formula C24H24BN3O2 and a molecular weight of 397.29 g/mol. Its IUPAC name is methyl-[2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-1-yl]borinic acid.

Molecular Properties

Compound Namemethyl-[2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-1-yl]borinic acid
PubChem CID58318977
Molecular FormulaC24H24BN3O2
Molecular Weight397.29 g/mol
Exact Mass397.20
IUPAC Namemethyl-[2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-1-yl]borinic acid
SMILESCB(O)N1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)c1ncccc12
InChIInChI=1S/C24H24BN3O2/c1-25(30)27-16-13-24(14-17-27)21-8-5-15-26-22(21)28(23(24)29)20-11-9-19(10-12-20)18-6-3-2-4-7-18/h2-12,15,30H,13-14,16-17H2,1H3
InChIKeyZBLFEWHIFDDYQL-UHFFFAOYSA-N
XLogP3.87
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 53.87
H-Bond Donors ≤ 51
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 methyl-[2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-1-yl]borinic acid?
The IUPAC name of methyl-[2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-1-yl]borinic acid (CID 58318977) is methyl-[2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-1-yl]borinic acid.
What is the SMILES notation for methyl-[2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-1-yl]borinic acid?
The canonical SMILES for methyl-[2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-1-yl]borinic acid is CB(O)N1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)c1ncccc12.
What is the InChIKey of methyl-[2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-1-yl]borinic acid?
The InChIKey is ZBLFEWHIFDDYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BN3O2/c1-25(30)27-16-13-24(14-17-27)21-8-5-15-26-22(21)28(23(24)29)20-11-9-19(10-12-20)18-6-3-2-4-7-18/h2-12,15,30H,13-14,16-17H2,1H3.
What are the key properties of methyl-[2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-1-yl]borinic acid?
methyl-[2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-1-yl]borinic acid has a molecular weight of 397.29 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-1-yl]borinic acid is sourced from PubChem (CID 58318977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).