1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;hydroiodide

C43H42BrIN8O6 — CID 158998504

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;hydroiodide
SMILESCc1cnc(Br)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.Cc1ncc(C)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.I
InChIInChI=1S/C22H22N4O3.C21H19BrN4O3.HI/c1-14-12-23-15(2)19-18(14)17(13-24-19)20(27)22(29)26-10-8-25(9-11-26)21(28)16-6-4-3-5-7-16;1-13-11-24-19(22)17-16(13)15(12-23-17)18(27)21(29)26-9-7-25(8-10-26)20(28)14-5-3-2-4-6-14;/h3-7,12-13,24H,8-11H2,1-2H3;2-6,11-12,23H,7-10H2,1H3;1H
InChIKeyKKPZCTCVVXOTGG-UHFFFAOYSA-N
MW973.67 g/mol
LogP5.77
Rot. Bonds6

About 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;hydroiodide

1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;hydroiodide (PubChem CID 158998504) has the molecular formula C43H42BrIN8O6 and a molecular weight of 973.67 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;hydroiodide.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;hydroiodide
PubChem CID158998504
Molecular FormulaC43H42BrIN8O6
Molecular Weight973.67 g/mol
Exact Mass972.15
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;hydroiodide
SMILESCc1cnc(Br)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.Cc1ncc(C)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.I
InChIInChI=1S/C22H22N4O3.C21H19BrN4O3.HI/c1-14-12-23-15(2)19-18(14)17(13-24-19)20(27)22(29)26-10-8-25(9-11-26)21(28)16-6-4-3-5-7-16;1-13-11-24-19(22)17-16(13)15(12-23-17)18(27)21(29)26-9-7-25(8-10-26)20(28)14-5-3-2-4-6-14;/h3-7,12-13,24H,8-11H2,1-2H3;2-6,11-12,23H,7-10H2,1H3;1H
InChIKeyKKPZCTCVVXOTGG-UHFFFAOYSA-N
XLogP5.77
TPSA172.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.67
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;hydroiodide with MolForge

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 5280199
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-methyl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
CID 15958923
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 507783
N-[2-(dimethylamino)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 56933510
1-(4-fluoro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 15958731
1H-Pyrrolo[2,3-c]pyridine-7-carboxamide, 3-[2-(4-benzoyl-1-piperazinyl)-1,2-dioxoethyl]-4-fluoro-N-3-pyridinyl-
CID 15958736
1-(1H-indole-3-carbonyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 155517524
1-(1H-indole-3-carbonyl)-N-(pyridin-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 155525395
CID 167312403
CID 167312403
1-(4-benzoylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 507782
1-[(2S)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 507784
Piperazine, 4-benzoyl-1-[1,2-dioxo-2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethyl]-2-methyl-
CID 507785

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;hydroiodide?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;hydroiodide (CID 158998504) is 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;hydroiodide.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;hydroiodide?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;hydroiodide is Cc1cnc(Br)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.Cc1ncc(C)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.I.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;hydroiodide?
The InChIKey is KKPZCTCVVXOTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3.C21H19BrN4O3.HI/c1-14-12-23-15(2)19-18(14)17(13-24-19)20(27)22(29)26-10-8-25(9-11-26)21(28)16-6-4-3-5-7-16;1-13-11-24-19(22)17-16(13)15(12-23-17)18(27)21(29)26-9-7-25(8-10-26)20(28)14-5-3-2-4-6-14;/h3-7,12-13,24H,8-11H2,1-2H3;2-6,11-12,23H,7-10H2,1H3;1H.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;hydroiodide?
1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;hydroiodide has a molecular weight of 973.67 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;hydroiodide is sourced from PubChem (CID 158998504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).