5-bromo-3-(4-methylpiperazin-1-yl)imino-1H-indol-2-one

C13H15BrN4O — CID 135412424

IUPAC5-bromo-3-(4-methylpiperazin-1-yl)imino-1H-indol-2-one
SMILESCN1CCN(N=C2C(=O)Nc3ccc(Br)cc32)CC1
InChIInChI=1S/C13H15BrN4O/c1-17-4-6-18(7-5-17)16-12-10-8-9(14)2-3-11(10)15-13(12)19/h2-3,8H,4-7H2,1H3,(H,15,16,19)
InChIKeySYNUJZIZSJYUPZ-UHFFFAOYSA-N
MW323.19 g/mol
LogP1.35
Rot. Bonds1

About 5-bromo-3-(4-methylpiperazin-1-yl)imino-1H-indol-2-one

5-bromo-3-(4-methylpiperazin-1-yl)imino-1H-indol-2-one (PubChem CID 135412424) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 5-bromo-3-(4-methylpiperazin-1-yl)imino-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-3-(4-methylpiperazin-1-yl)imino-1H-indol-2-one
PubChem CID135412424
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name5-bromo-3-(4-methylpiperazin-1-yl)imino-1H-indol-2-one
SMILESCN1CCN(N=C2C(=O)Nc3ccc(Br)cc32)CC1
InChIInChI=1S/C13H15BrN4O/c1-17-4-6-18(7-5-17)16-12-10-8-9(14)2-3-11(10)15-13(12)19/h2-3,8H,4-7H2,1H3,(H,15,16,19)
InChIKeySYNUJZIZSJYUPZ-UHFFFAOYSA-N
XLogP1.35
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(4-methylpiperazin-1-yl)imino-1H-indol-2-one?
The IUPAC name of 5-bromo-3-(4-methylpiperazin-1-yl)imino-1H-indol-2-one (CID 135412424) is 5-bromo-3-(4-methylpiperazin-1-yl)imino-1H-indol-2-one.
What is the SMILES notation for 5-bromo-3-(4-methylpiperazin-1-yl)imino-1H-indol-2-one?
The canonical SMILES for 5-bromo-3-(4-methylpiperazin-1-yl)imino-1H-indol-2-one is CN1CCN(N=C2C(=O)Nc3ccc(Br)cc32)CC1.
What is the InChIKey of 5-bromo-3-(4-methylpiperazin-1-yl)imino-1H-indol-2-one?
The InChIKey is SYNUJZIZSJYUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-17-4-6-18(7-5-17)16-12-10-8-9(14)2-3-11(10)15-13(12)19/h2-3,8H,4-7H2,1H3,(H,15,16,19).
What are the key properties of 5-bromo-3-(4-methylpiperazin-1-yl)imino-1H-indol-2-one?
5-bromo-3-(4-methylpiperazin-1-yl)imino-1H-indol-2-one has a molecular weight of 323.19 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(4-methylpiperazin-1-yl)imino-1H-indol-2-one is sourced from PubChem (CID 135412424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).