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

• ChemBase ID: 221250
• Molecular Formular: C21H18BrN3O2
• Molecular Mass: 424.29052
• Monoisotopic Mass: 423.05823883
• SMILES: c12c([nH]c3c1cccc3Br)CCN(C(=O)c1cc3c([nH]1)cccc3OC)C2
• Canonical SMILES: COc1cccc2c1cc([nH]2)C(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Br
• InChI: InChI=1S/C21H18BrN3O2/c1-27-19-7-3-6-16-13(19)10-18(23-16)21(26)25-9-8-17-14(11-25)12-4-2-5-15(22)20(12)24-17/h2-7,10,23-24H,8-9,11H2,1H3
• InChIKey: ZODJUNDLYATQPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277160
• PubChem CID: 42507401

CALCULATED PROPERTIES

• Acid pKa: 12.533466
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4555058
• LogD (pH = 7.4): 3.4555032
• Log P: 3.455506
• Molar Refractivity: 108.9764 cm^3
• Polarizability: 43.14087 Å^3
• Polar Surface Area: 61.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds