5-bromo-1-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]indole-2,3-dione

C18H16BrN3O4 — CID 3620069

IUPAC5-bromo-1-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CN2CCN(C(=O)c3ccco3)CC2)c2ccc(Br)cc21
InChIInChI=1S/C18H16BrN3O4/c19-12-3-4-14-13(10-12)16(23)18(25)22(14)11-20-5-7-21(8-6-20)17(24)15-2-1-9-26-15/h1-4,9-10H,5-8,11H2
InChIKeyZCMOQJJOIYHYKM-UHFFFAOYSA-N
MW418.25 g/mol
LogP1.99
Rot. Bonds3

About 5-bromo-1-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]indole-2,3-dione

5-bromo-1-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]indole-2,3-dione (PubChem CID 3620069) has the molecular formula C18H16BrN3O4 and a molecular weight of 418.25 g/mol. Its IUPAC name is 5-bromo-1-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]indole-2,3-dione
PubChem CID3620069
Molecular FormulaC18H16BrN3O4
Molecular Weight418.25 g/mol
Exact Mass417.03
IUPAC Name5-bromo-1-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CN2CCN(C(=O)c3ccco3)CC2)c2ccc(Br)cc21
InChIInChI=1S/C18H16BrN3O4/c19-12-3-4-14-13(10-12)16(23)18(25)22(14)11-20-5-7-21(8-6-20)17(24)15-2-1-9-26-15/h1-4,9-10H,5-8,11H2
InChIKeyZCMOQJJOIYHYKM-UHFFFAOYSA-N
XLogP1.99
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-bromo-1-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]indole-2,3-dione with MolForge

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Related Compounds

[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
CID 17426410
2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 1452094
1-(azepan-1-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 78789970
[4-[(3-bromophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 4742822
[4-(5-bromo-1H-indole-2-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 38909280
[2-[(3-bromophenyl)methoxy]phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 38909487
5-bromo-1-[5-(5-bromo-2,3-dioxoindol-1-yl)pentyl]indole-2,3-dione
CID 139227607
furan-2-yl-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 21026314
furan-2-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94897133
5-bromo-2-[2-(furan-2-yl)-2-oxoethyl]isoindole-1,3-dione
CID 106674815
1-[2-(furan-2-yl)-2-oxoethyl]-5-methoxyindole-2,3-dione
CID 62023854
4-[4-(furan-2-carbonyl)piperazin-1-yl]butan-2-one
CID 82131455

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]indole-2,3-dione?
The IUPAC name of 5-bromo-1-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]indole-2,3-dione (CID 3620069) is 5-bromo-1-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 5-bromo-1-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]indole-2,3-dione?
The canonical SMILES for 5-bromo-1-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]indole-2,3-dione is O=C1C(=O)N(CN2CCN(C(=O)c3ccco3)CC2)c2ccc(Br)cc21.
What is the InChIKey of 5-bromo-1-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]indole-2,3-dione?
The InChIKey is ZCMOQJJOIYHYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O4/c19-12-3-4-14-13(10-12)16(23)18(25)22(14)11-20-5-7-21(8-6-20)17(24)15-2-1-9-26-15/h1-4,9-10H,5-8,11H2.
What are the key properties of 5-bromo-1-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]indole-2,3-dione?
5-bromo-1-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]indole-2,3-dione has a molecular weight of 418.25 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 3620069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).