N-[3-(5-bromo-1H-indol-3-yl)propyl]acetamide

• ChemBase ID: 193575
• Molecular Formular: C13H15BrN2O
• Molecular Mass: 295.175
• Monoisotopic Mass: 294.03677511
• SMILES: [nH]1cc(c2c1ccc(c2)Br)CCCNC(=O)C
• Canonical SMILES: CC(=O)NCCCc1c[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C13H15BrN2O/c1-9(17)15-6-2-3-10-8-16-13-5-4-11(14)7-12(10)13/h4-5,7-8,16H,2-3,6H2,1H3,(H,15,17)
• InChIKey: BACBXXBTZMDXQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-bromo-1H-indol-3-yl)propyl]acetamide
• IUPAC Traditional name: N-[3-(5-bromo-1H-indol-3-yl)propyl]acetamide

Database IDs

• PubChem SID: 164249485
• PubChem CID: 1605978

CALCULATED PROPERTIES

• Acid pKa: 15.105045
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.518605
• LogD (pH = 7.4): 2.5186052
• Log P: 2.5186052
• Molar Refractivity: 72.0405 cm^3
• Polarizability: 28.633509 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds