5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one

C20H22BBrN4O4 — CID 157191694

IUPAC5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
SMILESCC1(C)OB(c2cnc3c(c2)CC(=O)N3)OC1(C)C.O=C1Cc2cc(Br)cnc2N1
InChIInChI=1S/C13H17BN2O3.C7H5BrN2O/c1-12(2)13(3,4)19-14(18-12)9-5-8-6-10(17)16-11(8)15-7-9;8-5-1-4-2-6(11)10-7(4)9-3-5/h5,7H,6H2,1-4H3,(H,15,16,17);1,3H,2H2,(H,9,10,11)
InChIKeyAPTRESDJDOKPPK-UHFFFAOYSA-N
MW473.14 g/mol
LogP2.21
Rot. Bonds1

About 5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one

5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one (PubChem CID 157191694) has the molecular formula C20H22BBrN4O4 and a molecular weight of 473.14 g/mol. Its IUPAC name is 5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
PubChem CID157191694
Molecular FormulaC20H22BBrN4O4
Molecular Weight473.14 g/mol
Exact Mass472.09
IUPAC Name5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
SMILESCC1(C)OB(c2cnc3c(c2)CC(=O)N3)OC1(C)C.O=C1Cc2cc(Br)cnc2N1
InChIInChI=1S/C13H17BN2O3.C7H5BrN2O/c1-12(2)13(3,4)19-14(18-12)9-5-8-6-10(17)16-11(8)15-7-9;8-5-1-4-2-6(11)10-7(4)9-3-5/h5,7H,6H2,1-4H3,(H,15,16,17);1,3H,2H2,(H,9,10,11)
InChIKeyAPTRESDJDOKPPK-UHFFFAOYSA-N
XLogP2.21
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.14
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1H,2H,3H-pyrrolo(2,3-b)pyridin-2-one
CID 15504062
5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H,2H,3H-pyrrolo[2,3-b]pyridin-2-one
CID 57416440
t-Butyl 5'-bromo-2'-oxo-1',2'-dihydrospiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-1-carboxylate
CID 68333607
5-Bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;[4-(trifluoromethyl)phenyl]boronic acid;5-[4-(trifluoromethyl)phenyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
CID 160390081
5-Bromo-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2(3H)-one
CID 19079307
(5-bromo-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)-methylborinic acid
CID 58318978
1-[3-[(5-Bromo-2-pyridinyl)amino]cyclobutyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-2-one
CID 71737213
4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H,2H,3H-pyrrolo[2,3-b]pyridin-2-one
CID 72214776
CID 89098705
CID 89098705
1'-acetyl-5-bromospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one
CID 90135695
5'-Bromospiro[piperidine-4,3'-pyrrolo[2,3-b]pyridin]-2'(1'H)-one
CID 90142916
5-bromo-3,3-diethyl-1H-pyrrolo[2,3-b]pyridin-2-one
CID 90379635

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of 5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one (CID 157191694) is 5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for 5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one is CC1(C)OB(c2cnc3c(c2)CC(=O)N3)OC1(C)C.O=C1Cc2cc(Br)cnc2N1.
What is the InChIKey of 5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one?
The InChIKey is APTRESDJDOKPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O3.C7H5BrN2O/c1-12(2)13(3,4)19-14(18-12)9-5-8-6-10(17)16-11(8)15-7-9;8-5-1-4-2-6(11)10-7(4)9-3-5/h5,7H,6H2,1-4H3,(H,15,16,17);1,3H,2H2,(H,9,10,11).
What are the key properties of 5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one?
5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one has a molecular weight of 473.14 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 157191694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).