6-bromo-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 119921
• Molecular Formular: C11H11BrN2
• Molecular Mass: 251.12244
• Monoisotopic Mass: 250.01056036
• SMILES: [nH]1c2c(c3c1c(Br)ccc3)CNCC2
• Canonical SMILES: Brc1cccc2c1[nH]c1c2CNCC1
• InChI: InChI=1S/C11H11BrN2/c12-9-3-1-2-7-8-6-13-5-4-10(8)14-11(7)9/h1-3,13-14H,4-6H2
• InChIKey: CVPTVXYOVFWZJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 6-bromo-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• Synonyms: 6-bromo-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

Database IDs

• PubChem SID: 162108203
• PubChem CID: 24018762

CALCULATED PROPERTIES

• Acid pKa: 15.011343
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.0332477
• LogD (pH = 7.4): 0.108205296
• Log P: 2.1302974
• Molar Refractivity: 61.3128 cm^3
• Polarizability: 24.444235 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds