2-(6-bromo-1H-indol-1-yl)-N-(1-methyl-1H-indol-4-yl)acetamide

• ChemBase ID: 225728
• Molecular Formular: C19H16BrN3O
• Molecular Mass: 382.25384
• Monoisotopic Mass: 381.04767415
• SMILES: n1(c2c(cc1)ccc(c2)Br)CC(=O)Nc1c2ccn(c2ccc1)C
• Canonical SMILES: O=C(Nc1cccc2c1ccn2C)Cn1ccc2c1cc(Br)cc2
• InChI: InChI=1S/C19H16BrN3O/c1-22-9-8-15-16(3-2-4-17(15)22)21-19(24)12-23-10-7-13-5-6-14(20)11-18(13)23/h2-11H,12H2,1H3,(H,21,24)
• InChIKey: FZMDVYWWMQKNIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromo-1H-indol-1-yl)-N-(1-methyl-1H-indol-4-yl)acetamide
• IUPAC Traditional name: 2-(6-bromoindol-1-yl)-N-(1-methylindol-4-yl)acetamide

Database IDs

• PubChem SID: 164281638
• PubChem CID: 71753504

CALCULATED PROPERTIES

• Acid pKa: 12.547048
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2991595
• LogD (pH = 7.4): 4.2991567
• Log P: 4.2991595
• Molar Refractivity: 100.0091 cm^3
• Polarizability: 39.610302 Å^3
• Polar Surface Area: 38.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds