5-bromo-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;hydroiodide

C25H26BrIN6O3 — CID 158124221

IUPAC5-bromo-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;hydroiodide
SMILESCC1(C)C(=O)Nc2ncc(Br)cc21.CC1(C)C(=O)Nc2ncccc21.I.O=C1Cc2cccnc2N1
InChIInChI=1S/C9H9BrN2O.C9H10N2O.C7H6N2O.HI/c1-9(2)6-3-5(10)4-11-7(6)12-8(9)13;1-9(2)6-4-3-5-10-7(6)11-8(9)12;10-6-4-5-2-1-3-8-7(5)9-6;/h3-4H,1-2H3,(H,11,12,13);3-5H,1-2H3,(H,10,11,12);1-3H,4H2,(H,8,9,10);1H
InChIKeyBEVCRRUXCVERCB-UHFFFAOYSA-N
MW665.33 g/mol
LogP4.58
Rot. Bonds

About 5-bromo-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;hydroiodide

5-bromo-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;hydroiodide (PubChem CID 158124221) has the molecular formula C25H26BrIN6O3 and a molecular weight of 665.33 g/mol. Its IUPAC name is 5-bromo-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;hydroiodide.

Molecular Properties

Compound Name5-bromo-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;hydroiodide
PubChem CID158124221
Molecular FormulaC25H26BrIN6O3
Molecular Weight665.33 g/mol
Exact Mass664.03
IUPAC Name5-bromo-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;hydroiodide
SMILESCC1(C)C(=O)Nc2ncc(Br)cc21.CC1(C)C(=O)Nc2ncccc21.I.O=C1Cc2cccnc2N1
InChIInChI=1S/C9H9BrN2O.C9H10N2O.C7H6N2O.HI/c1-9(2)6-3-5(10)4-11-7(6)12-8(9)13;1-9(2)6-4-3-5-10-7(6)11-8(9)12;10-6-4-5-2-1-3-8-7(5)9-6;/h3-4H,1-2H3,(H,11,12,13);3-5H,1-2H3,(H,10,11,12);1-3H,4H2,(H,8,9,10);1H
InChIKeyBEVCRRUXCVERCB-UHFFFAOYSA-N
XLogP4.58
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.33
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-bromo-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;hydroiodide with MolForge

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Related Compounds

3-[(5-Bromopyridin-2-yl)amino]-2-(5-methylpyridin-2-yl)isoindolin-1-one
CID 5307956
5-Bromo-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2(3H)-one
CID 19079307
5-Bromo-3-[(6-morpholin-4-yl-3-pyridinyl)iminomethyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
CID 57126914
5-bromo-1'-[(3-methyl-2-pyridinyl)methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one
CID 58318976
N-(5-bromo-2-pyridinyl)-2-pyridin-3-ylacetamide
CID 63900094
bis(spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one);dihydrochloride
CID 67031626
4-phenyl-3,3-bis(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-one
CID 67795441
1-[3-[(5-Bromo-2-pyridinyl)amino]cyclobutyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-2-one
CID 71737213
3,3-Dimethyl-1-[1-[(5-methyl-2-pyridinyl)amino]cyclobutyl]pyrrolo[2,3-b]pyridin-2-one
CID 89763556
4-[3-[(5-bromo-2-pyridinyl)amino]cyclobutyl]-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one
CID 89784910
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;hydroiodide?
The IUPAC name of 5-bromo-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;hydroiodide (CID 158124221) is 5-bromo-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;hydroiodide.
What is the SMILES notation for 5-bromo-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;hydroiodide?
The canonical SMILES for 5-bromo-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;hydroiodide is CC1(C)C(=O)Nc2ncc(Br)cc21.CC1(C)C(=O)Nc2ncccc21.I.O=C1Cc2cccnc2N1.
What is the InChIKey of 5-bromo-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;hydroiodide?
The InChIKey is BEVCRRUXCVERCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O.C9H10N2O.C7H6N2O.HI/c1-9(2)6-3-5(10)4-11-7(6)12-8(9)13;1-9(2)6-4-3-5-10-7(6)11-8(9)12;10-6-4-5-2-1-3-8-7(5)9-6;/h3-4H,1-2H3,(H,11,12,13);3-5H,1-2H3,(H,10,11,12);1-3H,4H2,(H,8,9,10);1H.
What are the key properties of 5-bromo-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;hydroiodide?
5-bromo-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;hydroiodide has a molecular weight of 665.33 g/mol, XLogP of 4.58, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one;hydroiodide is sourced from PubChem (CID 158124221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).