6-bromo-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one

• ChemBase ID: 190100
• Molecular Formular: C11H9BrN2O
• Molecular Mass: 265.10596
• Monoisotopic Mass: 263.98982492
• SMILES: c12[nH]c3c(c1CCNC2=O)cc(cc3)Br
• Canonical SMILES: Brc1ccc2c(c1)c1CCNC(=O)c1[nH]2
• InChI: InChI=1S/C11H9BrN2O/c12-6-1-2-9-8(5-6)7-3-4-13-11(15)10(7)14-9/h1-2,5,14H,3-4H2,(H,13,15)
• InChIKey: PRAZBPXVGIVRCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one
• IUPAC Traditional name: 6-bromo-2H,3H,4H,9H-pyrido[3,4-b]indol-1-one

Database IDs

• PubChem SID: 164246010
• PubChem CID: 905008

CALCULATED PROPERTIES

• Acid pKa: 12.038829
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.8749663
• LogD (pH = 7.4): 1.8749577
• Log P: 1.8749664
• Molar Refractivity: 61.9295 cm^3
• Polarizability: 24.065577 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds