2-(2H-1,3-benzodioxole-5-carbonyl)-6-bromo-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 221214
• Molecular Formular: C19H15BrN2O3
• Molecular Mass: 399.238
• Monoisotopic Mass: 398.02660435
• SMILES: c12c([nH]c3c1cccc3Br)CCN(C(=O)c1cc3c(OCO3)cc1)C2
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCc2c(C1)c1cccc(c1[nH]2)Br
• InChI: InChI=1S/C19H15BrN2O3/c20-14-3-1-2-12-13-9-22(7-6-15(13)21-18(12)14)19(23)11-4-5-16-17(8-11)25-10-24-16/h1-5,8,21H,6-7,9-10H2
• InChIKey: YIFAYHWMBAUGTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxole-5-carbonyl)-6-bromo-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 2-(2H-1,3-benzodioxole-5-carbonyl)-6-bromo-1H,3H,4H,5H-pyrido[4,3-b]indole

Database IDs

• PubChem SID: 164277124
• PubChem CID: 42507355

CALCULATED PROPERTIES

• Acid pKa: 14.602184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2176473
• LogD (pH = 7.4): 3.2176476
• Log P: 3.2176476
• Molar Refractivity: 97.3161 cm^3
• Polarizability: 37.951153 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds