3-bromopiperidine-2,6-dione;methane;1-methyl-3H-indol-2-one;3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione

C28H32BrN5O6 — CID 159816979

IUPAC3-bromopiperidine-2,6-dione;methane;1-methyl-3H-indol-2-one;3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
SMILESC.CN1C(=O)Cc2ccccc21.Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccccc21.O=C1CCC(Br)C(=O)N1
InChIInChI=1S/C13H13N3O3.C9H9NO.C5H6BrNO2.CH4/c1-15-8-4-2-3-5-9(8)16(13(15)19)10-6-7-11(17)14-12(10)18;1-10-8-5-3-2-4-7(8)6-9(10)11;6-3-1-2-4(8)7-5(3)9;/h2-5,10H,6-7H2,1H3,(H,14,17,18);2-5H,6H2,1H3;3H,1-2H2,(H,7,8,9);1H4
InChIKeyNLSSTOKBSWPICN-UHFFFAOYSA-N
MW614.50 g/mol
LogP2.35
Rot. Bonds1

About 3-bromopiperidine-2,6-dione;methane;1-methyl-3H-indol-2-one;3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione

3-bromopiperidine-2,6-dione;methane;1-methyl-3H-indol-2-one;3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione (PubChem CID 159816979) has the molecular formula C28H32BrN5O6 and a molecular weight of 614.50 g/mol. Its IUPAC name is 3-bromopiperidine-2,6-dione;methane;1-methyl-3H-indol-2-one;3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-bromopiperidine-2,6-dione;methane;1-methyl-3H-indol-2-one;3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
PubChem CID159816979
Molecular FormulaC28H32BrN5O6
Molecular Weight614.50 g/mol
Exact Mass613.15
IUPAC Name3-bromopiperidine-2,6-dione;methane;1-methyl-3H-indol-2-one;3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
SMILESC.CN1C(=O)Cc2ccccc21.Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccccc21.O=C1CCC(Br)C(=O)N1
InChIInChI=1S/C13H13N3O3.C9H9NO.C5H6BrNO2.CH4/c1-15-8-4-2-3-5-9(8)16(13(15)19)10-6-7-11(17)14-12(10)18;1-10-8-5-3-2-4-7(8)6-9(10)11;6-3-1-2-4(8)7-5(3)9;/h2-5,10H,6-7H2,1H3,(H,14,17,18);2-5H,6H2,1H3;3H,1-2H2,(H,7,8,9);1H4
InChIKeyNLSSTOKBSWPICN-UHFFFAOYSA-N
XLogP2.35
TPSA139.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.50
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromopiperidine-2,6-dione;methane;1-methyl-3H-indol-2-one;3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione?
The IUPAC name of 3-bromopiperidine-2,6-dione;methane;1-methyl-3H-indol-2-one;3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione (CID 159816979) is 3-bromopiperidine-2,6-dione;methane;1-methyl-3H-indol-2-one;3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-bromopiperidine-2,6-dione;methane;1-methyl-3H-indol-2-one;3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione?
The canonical SMILES for 3-bromopiperidine-2,6-dione;methane;1-methyl-3H-indol-2-one;3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione is C.CN1C(=O)Cc2ccccc21.Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccccc21.O=C1CCC(Br)C(=O)N1.
What is the InChIKey of 3-bromopiperidine-2,6-dione;methane;1-methyl-3H-indol-2-one;3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione?
The InChIKey is NLSSTOKBSWPICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3.C9H9NO.C5H6BrNO2.CH4/c1-15-8-4-2-3-5-9(8)16(13(15)19)10-6-7-11(17)14-12(10)18;1-10-8-5-3-2-4-7(8)6-9(10)11;6-3-1-2-4(8)7-5(3)9;/h2-5,10H,6-7H2,1H3,(H,14,17,18);2-5H,6H2,1H3;3H,1-2H2,(H,7,8,9);1H4.
What are the key properties of 3-bromopiperidine-2,6-dione;methane;1-methyl-3H-indol-2-one;3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione?
3-bromopiperidine-2,6-dione;methane;1-methyl-3H-indol-2-one;3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione has a molecular weight of 614.50 g/mol, XLogP of 2.35, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopiperidine-2,6-dione;methane;1-methyl-3H-indol-2-one;3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione is sourced from PubChem (CID 159816979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).