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

• ChemBase ID: 222783
• Molecular Formular: C20H16BrN3O
• Molecular Mass: 394.26454
• Monoisotopic Mass: 393.04767415
• SMILES: c1(C(=O)N2Cc3c([nH]c4c3cccc4Br)CC2)c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)N1CCc2c(C1)c1cccc(c1[nH]2)Br
• InChI: InChI=1S/C20H16BrN3O/c21-16-6-3-5-13-15-11-24(9-8-18(15)23-19(13)16)20(25)14-10-22-17-7-2-1-4-12(14)17/h1-7,10,22-23H,8-9,11H2
• InChIKey: IVXYXDJQUBRLNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278693
• PubChem CID: 45490470

CALCULATED PROPERTIES

• Acid pKa: 13.335275
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.693176
• LogD (pH = 7.4): 3.6931756
• Log P: 3.693176
• Molar Refractivity: 102.6357 cm^3
• Polarizability: 40.610462 Å^3
• Polar Surface Area: 51.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds