5-bromo-3-isoquinolin-4-ylimino-1H-indol-2-one

C17H10BrN3O — CID 166085831

IUPAC5-bromo-3-isoquinolin-4-ylimino-1H-indol-2-one
SMILESO=C1Nc2ccc(Br)cc2/C1=N/c1cncc2ccccc12
InChIInChI=1S/C17H10BrN3O/c18-11-5-6-14-13(7-11)16(17(22)21-14)20-15-9-19-8-10-3-1-2-4-12(10)15/h1-9H,(H,20,21,22)
InChIKeyNMMJKFXQCLLONM-UHFFFAOYSA-N
MW352.19 g/mol
LogP4.07
Rot. Bonds1

About 5-bromo-3-isoquinolin-4-ylimino-1H-indol-2-one

5-bromo-3-isoquinolin-4-ylimino-1H-indol-2-one (PubChem CID 166085831) has the molecular formula C17H10BrN3O and a molecular weight of 352.19 g/mol. Its IUPAC name is 5-bromo-3-isoquinolin-4-ylimino-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-3-isoquinolin-4-ylimino-1H-indol-2-one
PubChem CID166085831
Molecular FormulaC17H10BrN3O
Molecular Weight352.19 g/mol
Exact Mass351.00
IUPAC Name5-bromo-3-isoquinolin-4-ylimino-1H-indol-2-one
SMILESO=C1Nc2ccc(Br)cc2/C1=N/c1cncc2ccccc12
InChIInChI=1S/C17H10BrN3O/c18-11-5-6-14-13(7-11)16(17(22)21-14)20-15-9-19-8-10-3-1-2-4-12(10)15/h1-9H,(H,20,21,22)
InChIKeyNMMJKFXQCLLONM-UHFFFAOYSA-N
XLogP4.07
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-(2-methoxyphenyl)imino-1H-indol-2-one
CID 135458707
5-bromo-3-(2,3-dimethylphenyl)imino-1H-indol-2-one
CID 135420156
5-bromo-3-(4-fluorophenyl)imino-1H-indol-2-one
CID 135559321
5-bromo-3-(5-chloro-2-hydroxyphenyl)imino-1H-indol-2-one
CID 135467452
5-bromo-3-(4-methoxyphenyl)imino-1H-indol-2-one
CID 135400370
5-bromo-3-(4-bromo-3-chloro-2-methylphenyl)imino-1H-indol-2-one
CID 135559340
(3Z)-5-bromo-3-(1,2,4-triazol-4-ylimino)-1H-indol-2-one
CID 135703568
3-[2-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-1H-indol-2-one
CID 135406079
(3Z)-5-bromo-3-[(Z)-pyridin-4-ylmethylidenehydrazinylidene]-1H-indol-2-one
CID 135857822
5-bromo-3-(4-ethoxyphenyl)imino-1H-indol-2-one
CID 135460924
(3E)-5-bromo-3-[(Z)-2,3,4,9-tetrahydrocarbazol-1-ylidenehydrazinylidene]-1H-indol-2-one
CID 136919140
5-bromo-1H-indole-2,3-dione;methane
CID 175094676

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-isoquinolin-4-ylimino-1H-indol-2-one?
The IUPAC name of 5-bromo-3-isoquinolin-4-ylimino-1H-indol-2-one (CID 166085831) is 5-bromo-3-isoquinolin-4-ylimino-1H-indol-2-one.
What is the SMILES notation for 5-bromo-3-isoquinolin-4-ylimino-1H-indol-2-one?
The canonical SMILES for 5-bromo-3-isoquinolin-4-ylimino-1H-indol-2-one is O=C1Nc2ccc(Br)cc2/C1=N/c1cncc2ccccc12.
What is the InChIKey of 5-bromo-3-isoquinolin-4-ylimino-1H-indol-2-one?
The InChIKey is NMMJKFXQCLLONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrN3O/c18-11-5-6-14-13(7-11)16(17(22)21-14)20-15-9-19-8-10-3-1-2-4-12(10)15/h1-9H,(H,20,21,22).
What are the key properties of 5-bromo-3-isoquinolin-4-ylimino-1H-indol-2-one?
5-bromo-3-isoquinolin-4-ylimino-1H-indol-2-one has a molecular weight of 352.19 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-isoquinolin-4-ylimino-1H-indol-2-one is sourced from PubChem (CID 166085831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).