(6-{[3-(4-bromophenyl)-1-methyl-1H-indazol-6-yl]oxy}hexyl)(methyl)(prop-2-en-1-yl)amine

• ChemBase ID: 3525
• Molecular Formular: C24H30BrN3O
• Molecular Mass: 456.4185
• Monoisotopic Mass: 455.1572246
• SMILES: CN(CCCCCCOc1ccc2c(c1)n(C)nc2c1ccc(Br)cc1)CC=C
• Canonical SMILES: C=CCN(CCCCCCOc1ccc2c(c1)n(C)nc2c1ccc(cc1)Br)C
• InChI: InChI=1S/C24H30BrN3O/c1-4-15-27(2)16-7-5-6-8-17-29-21-13-14-22-23(18-21)28(3)26-24(22)19-9-11-20(25)12-10-19/h4,9-14,18H,1,5-8,15-17H2,2-3H3
• InChIKey: FNZKIJOTNKEJBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-{[3-(4-bromophenyl)-1-methyl-1H-indazol-6-yl]oxy}hexyl)(methyl)(prop-2-en-1-yl)amine
• IUPAC Traditional name: C24H30BrN3O
• Synonyms: Allyl-{6-[3-(4-Bromo-Phenyl)-1-Methyl-1h-Indazol-6-Yl]Oxy}Hexyl)-N-Methylamine

Database IDs

• PubChem SID: 46508151; 160966964
• PubChem CID: 445989

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9199564
• LogD (pH = 7.4): 4.272564
• Log P: 6.2804947
• Molar Refractivity: 136.0331 cm^3
• Polarizability: 50.372818 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 6.32
• LOG S: -5.4
• Solubility (Water): 1.82e-03 g/l

DETAILS

DrugBank - DB03888

Drug information: experimental