5-bromo-6-(3-oxo-1,4-diazepan-1-yl)-1H-indole-2,3-dione

C13H12BrN3O3 — CID 79335904

IUPAC5-bromo-6-(3-oxo-1,4-diazepan-1-yl)-1H-indole-2,3-dione
SMILESO=C1CN(c2cc3c(cc2Br)C(=O)C(=O)N3)CCCN1
InChIInChI=1S/C13H12BrN3O3/c14-8-4-7-9(16-13(20)12(7)19)5-10(8)17-3-1-2-15-11(18)6-17/h4-5H,1-3,6H2,(H,15,18)(H,16,19,20)
InChIKeyAJIDFZOZKVUUFC-UHFFFAOYSA-N
MW338.16 g/mol
LogP0.91
Rot. Bonds1

About 5-bromo-6-(3-oxo-1,4-diazepan-1-yl)-1H-indole-2,3-dione

5-bromo-6-(3-oxo-1,4-diazepan-1-yl)-1H-indole-2,3-dione (PubChem CID 79335904) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 5-bromo-6-(3-oxo-1,4-diazepan-1-yl)-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-(3-oxo-1,4-diazepan-1-yl)-1H-indole-2,3-dione
PubChem CID79335904
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name5-bromo-6-(3-oxo-1,4-diazepan-1-yl)-1H-indole-2,3-dione
SMILESO=C1CN(c2cc3c(cc2Br)C(=O)C(=O)N3)CCCN1
InChIInChI=1S/C13H12BrN3O3/c14-8-4-7-9(16-13(20)12(7)19)5-10(8)17-3-1-2-15-11(18)6-17/h4-5H,1-3,6H2,(H,15,18)(H,16,19,20)
InChIKeyAJIDFZOZKVUUFC-UHFFFAOYSA-N
XLogP0.91
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-6-(3-oxo-1,4-diazepan-1-yl)-1H-indole-2,3-dione with MolForge

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Related Compounds

5-chloro-6-(3-oxopiperazin-1-yl)-1H-indole-2,3-dione
CID 79336846
5-bromo-6-(4-hydroxy-4-methylazepan-1-yl)-1H-indole-2,3-dione
CID 107404952
5-bromo-3-hydroxy-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one
CID 79336678
5-bromo-6-(3-hydroxy-3-methylpyrrolidin-1-yl)-1H-indole-2,3-dione
CID 103356460
5-bromo-3-(methylamino)-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one
CID 79344397
5-bromo-6-(3,4-dimethylpyrrolidin-1-yl)-1H-indole-2,3-dione
CID 79336319
5-bromo-6-(4-ethylazepan-1-yl)-1H-indole-2,3-dione
CID 79343459
5-bromo-6-(2,2-dimethyl-3-oxopiperazin-1-yl)-1H-indole-2,3-dione
CID 79343448
4-(4-acetyl-2-bromophenyl)-1,4-diazepan-2-one
CID 65361012
5-bromo-6-[4-(1-hydroxyethyl)piperidin-1-yl]-1H-indole-2,3-dione
CID 106836223
4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one
CID 79005325
5-bromo-6-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-1H-indole-2,3-dione
CID 81452606

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(3-oxo-1,4-diazepan-1-yl)-1H-indole-2,3-dione?
The IUPAC name of 5-bromo-6-(3-oxo-1,4-diazepan-1-yl)-1H-indole-2,3-dione (CID 79335904) is 5-bromo-6-(3-oxo-1,4-diazepan-1-yl)-1H-indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-(3-oxo-1,4-diazepan-1-yl)-1H-indole-2,3-dione?
The canonical SMILES for 5-bromo-6-(3-oxo-1,4-diazepan-1-yl)-1H-indole-2,3-dione is O=C1CN(c2cc3c(cc2Br)C(=O)C(=O)N3)CCCN1.
What is the InChIKey of 5-bromo-6-(3-oxo-1,4-diazepan-1-yl)-1H-indole-2,3-dione?
The InChIKey is AJIDFZOZKVUUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c14-8-4-7-9(16-13(20)12(7)19)5-10(8)17-3-1-2-15-11(18)6-17/h4-5H,1-3,6H2,(H,15,18)(H,16,19,20).
What are the key properties of 5-bromo-6-(3-oxo-1,4-diazepan-1-yl)-1H-indole-2,3-dione?
5-bromo-6-(3-oxo-1,4-diazepan-1-yl)-1H-indole-2,3-dione has a molecular weight of 338.16 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(3-oxo-1,4-diazepan-1-yl)-1H-indole-2,3-dione is sourced from PubChem (CID 79335904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).