4-[3-(6-bromo-1H-indol-1-yl)propanoyl]piperazin-2-one

• ChemBase ID: 219935
• Molecular Formular: C15H16BrN3O2
• Molecular Mass: 350.21044
• Monoisotopic Mass: 349.04258877
• SMILES: n1(c2c(cc1)ccc(c2)Br)CCC(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)CCn1ccc2c1cc(Br)cc2
• InChI: InChI=1S/C15H16BrN3O2/c16-12-2-1-11-3-6-18(13(11)9-12)7-4-15(21)19-8-5-17-14(20)10-19/h1-3,6,9H,4-5,7-8,10H2,(H,17,20)
• InChIKey: JFOPDDXFTRXMHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(6-bromo-1H-indol-1-yl)propanoyl]piperazin-2-one
• IUPAC Traditional name: 4-[3-(6-bromoindol-1-yl)propanoyl]piperazin-2-one

Database IDs

• PubChem SID: 164275845
• PubChem CID: 17571802

CALCULATED PROPERTIES

• Acid pKa: 13.909293
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1430339
• LogD (pH = 7.4): 1.1430337
• Log P: 1.1430339
• Molar Refractivity: 82.8981 cm^3
• Polarizability: 32.862076 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds