6-(azocan-1-yl)-5-bromo-3-(methylamino)-1,3-dihydroindol-2-one

C16H22BrN3O — CID 79344878

IUPAC6-(azocan-1-yl)-5-bromo-3-(methylamino)-1,3-dihydroindol-2-one
SMILESCNC1C(=O)Nc2cc(N3CCCCCCC3)c(Br)cc21
InChIInChI=1S/C16H22BrN3O/c1-18-15-11-9-12(17)14(10-13(11)19-16(15)21)20-7-5-3-2-4-6-8-20/h9-10,15,18H,2-8H2,1H3,(H,19,21)
InChIKeyLTVALKLWFOBWJF-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.43
Rot. Bonds2

About 6-(azocan-1-yl)-5-bromo-3-(methylamino)-1,3-dihydroindol-2-one

6-(azocan-1-yl)-5-bromo-3-(methylamino)-1,3-dihydroindol-2-one (PubChem CID 79344878) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 6-(azocan-1-yl)-5-bromo-3-(methylamino)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-(azocan-1-yl)-5-bromo-3-(methylamino)-1,3-dihydroindol-2-one
PubChem CID79344878
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name6-(azocan-1-yl)-5-bromo-3-(methylamino)-1,3-dihydroindol-2-one
SMILESCNC1C(=O)Nc2cc(N3CCCCCCC3)c(Br)cc21
InChIInChI=1S/C16H22BrN3O/c1-18-15-11-9-12(17)14(10-13(11)19-16(15)21)20-7-5-3-2-4-6-8-20/h9-10,15,18H,2-8H2,1H3,(H,19,21)
InChIKeyLTVALKLWFOBWJF-UHFFFAOYSA-N
XLogP3.43
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(azocan-1-yl)-5-bromo-3-(methylamino)-1,3-dihydroindol-2-one?
The IUPAC name of 6-(azocan-1-yl)-5-bromo-3-(methylamino)-1,3-dihydroindol-2-one (CID 79344878) is 6-(azocan-1-yl)-5-bromo-3-(methylamino)-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-(azocan-1-yl)-5-bromo-3-(methylamino)-1,3-dihydroindol-2-one?
The canonical SMILES for 6-(azocan-1-yl)-5-bromo-3-(methylamino)-1,3-dihydroindol-2-one is CNC1C(=O)Nc2cc(N3CCCCCCC3)c(Br)cc21.
What is the InChIKey of 6-(azocan-1-yl)-5-bromo-3-(methylamino)-1,3-dihydroindol-2-one?
The InChIKey is LTVALKLWFOBWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-18-15-11-9-12(17)14(10-13(11)19-16(15)21)20-7-5-3-2-4-6-8-20/h9-10,15,18H,2-8H2,1H3,(H,19,21).
What are the key properties of 6-(azocan-1-yl)-5-bromo-3-(methylamino)-1,3-dihydroindol-2-one?
6-(azocan-1-yl)-5-bromo-3-(methylamino)-1,3-dihydroindol-2-one has a molecular weight of 352.28 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azocan-1-yl)-5-bromo-3-(methylamino)-1,3-dihydroindol-2-one is sourced from PubChem (CID 79344878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).