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Home> Hot Product Listed T   > T6782064
920023-48-9 structure

T6782064

Iupac Name:5-bromo-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one
CAS No.:920023-48-9
Molecular Weight:295.18
Molecular Formula:C11H8N4O6 (isomer)
Names and Identifiers
Synonyms

1-(3-cyanophenyl)-3-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}urea MCULE-4528273876 MOLPORT-009-108-045 Z885354876 ZINC58201912

Inchi
InChI=1S/C13H15BrN2O/c1-16-6-4-13(5-7-16)10-8-9(14)2-3-11(10)15-12(13)17/h2-3,8H,4-7H2,1H3,(H,15,17)
InChkey
RPTDNCLENFDGQW-UHFFFAOYSA-N
Canonical Smiles
CN1CCC2(CC1)C3=C(C=CC(=C3)Br)NC2=O
Properties
Refractive Index
1.656
Computational chemical data
  • Molecular Weight:295.18g/mol
  • Molecular Formula:C11H8N4O6
  • Compound Is Canonicalized:True
  • Exact Mass:294.037
  • Monoisotopic Mass:294.037
  • Complexity:325
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:32.3A^2
  • Heavy Atom Count:17
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzIAAAEAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBAAAAHgBQAAABrgjBmAQywIPAAACI AiVSUACCAAAhAgQIiAEIZKgIIDLAlZGEIAhglADIyhcciMCPgAAgEAACAAAAAEAgAAQAAAAAAAAA AA==
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