5-bromo-3-(methylamino)-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one

C14H17BrN4O2 — CID 79344397

IUPAC5-bromo-3-(methylamino)-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one
SMILESCNC1C(=O)Nc2cc(N3CCCNC(=O)C3)c(Br)cc21
InChIInChI=1S/C14H17BrN4O2/c1-16-13-8-5-9(15)11(6-10(8)18-14(13)21)19-4-2-3-17-12(20)7-19/h5-6,13,16H,2-4,7H2,1H3,(H,17,20)(H,18,21)
InChIKeyBNWSRSOVEMMBBB-UHFFFAOYSA-N
MW353.22 g/mol
LogP0.99
Rot. Bonds2

About 5-bromo-3-(methylamino)-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one

5-bromo-3-(methylamino)-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one (PubChem CID 79344397) has the molecular formula C14H17BrN4O2 and a molecular weight of 353.22 g/mol. Its IUPAC name is 5-bromo-3-(methylamino)-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-bromo-3-(methylamino)-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one
PubChem CID79344397
Molecular FormulaC14H17BrN4O2
Molecular Weight353.22 g/mol
Exact Mass352.05
IUPAC Name5-bromo-3-(methylamino)-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one
SMILESCNC1C(=O)Nc2cc(N3CCCNC(=O)C3)c(Br)cc21
InChIInChI=1S/C14H17BrN4O2/c1-16-13-8-5-9(15)11(6-10(8)18-14(13)21)19-4-2-3-17-12(20)7-19/h5-6,13,16H,2-4,7H2,1H3,(H,17,20)(H,18,21)
InChIKeyBNWSRSOVEMMBBB-UHFFFAOYSA-N
XLogP0.99
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

6-(azocan-1-yl)-5-bromo-3-(methylamino)-1,3-dihydroindol-2-one
CID 79344878
5-bromo-3-hydroxy-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one
CID 79336678
5-bromo-3-(methylamino)-6-(2-methyl-1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one
CID 79344392
5-bromo-3-(ethylamino)-6-piperidin-1-yl-1,3-dihydroindol-2-one
CID 79343706
5-bromo-6-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(methylamino)-1,3-dihydroindol-2-one
CID 115965447
5-bromo-6-(3-oxo-1,4-diazepan-1-yl)-1H-indole-2,3-dione
CID 79335904
5-chloro-3-(methylamino)-6-pyrrolidin-1-yl-1,3-dihydroindol-2-one
CID 79348828
5-fluoro-3-hydroxy-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one
CID 80758681
5-bromo-3-(ethylamino)-6-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-1,3-dihydroindol-2-one
CID 106314640
5-bromo-6-morpholin-4-yl-3-(propylamino)-1,3-dihydroindol-2-one
CID 79345041
5-chloro-3-(methylamino)-6-(1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one
CID 79348767
5-bromo-6-(3,4-dimethylpyrrolidin-1-yl)-3-(ethylamino)-1,3-dihydroindol-2-one
CID 79342117

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(methylamino)-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one?
The IUPAC name of 5-bromo-3-(methylamino)-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one (CID 79344397) is 5-bromo-3-(methylamino)-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-bromo-3-(methylamino)-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one?
The canonical SMILES for 5-bromo-3-(methylamino)-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one is CNC1C(=O)Nc2cc(N3CCCNC(=O)C3)c(Br)cc21.
What is the InChIKey of 5-bromo-3-(methylamino)-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one?
The InChIKey is BNWSRSOVEMMBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O2/c1-16-13-8-5-9(15)11(6-10(8)18-14(13)21)19-4-2-3-17-12(20)7-19/h5-6,13,16H,2-4,7H2,1H3,(H,17,20)(H,18,21).
What are the key properties of 5-bromo-3-(methylamino)-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one?
5-bromo-3-(methylamino)-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one has a molecular weight of 353.22 g/mol, XLogP of 0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(methylamino)-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 79344397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).