3-(5-bromo-1H-indol-1-yl)-N-[2-(1H-imidazol-4-yl)ethyl]propanamide

• ChemBase ID: 220488
• Molecular Formular: C16H17BrN4O
• Molecular Mass: 361.23638
• Monoisotopic Mass: 360.05857318
• SMILES: n1(c2c(cc1)cc(cc2)Br)CCC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(CCn1ccc2c1ccc(c2)Br)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H17BrN4O/c17-13-1-2-15-12(9-13)4-7-21(15)8-5-16(22)19-6-3-14-10-18-11-20-14/h1-2,4,7,9-11H,3,5-6,8H2,(H,18,20)(H,19,22)
• InChIKey: MXLQTOLFNZITHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromo-1H-indol-1-yl)-N-[2-(1H-imidazol-4-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(5-bromoindol-1-yl)-N-[2-(1H-imidazol-4-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164276398
• PubChem CID: 17572293

CALCULATED PROPERTIES

• Acid pKa: 13.095407
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3315537
• LogD (pH = 7.4): 2.0686269
• Log P: 2.1206536
• Molar Refractivity: 88.9115 cm^3
• Polarizability: 35.05635 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds