2-bromo-N-[4-(2-{[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino}propan-2-yl)-1-methylcyclohexyl]acetamide

• ChemBase ID: 128989
• Molecular Formular: C23H34BrN3O3
• Molecular Mass: 480.43836
• Monoisotopic Mass: 479.17835396
• SMILES: BrCC(=O)NC1(C)CCC(CC1)C(NCC(O)COc1cccc2c1cc[nH]2)(C)C
• Canonical SMILES: BrCC(=O)NC1(C)CCC(CC1)C(NCC(COc1cccc2c1cc[nH]2)O)(C)C
• InChI: InChI=1S/C23H34BrN3O3/c1-22(2,16-7-10-23(3,11-8-16)27-21(29)13-24)26-14-17(28)15-30-20-6-4-5-19-18(20)9-12-25-19/h4-6,9,12,16-17,25-26,28H,7-8,10-11,13-15H2,1-3H3,(H,27,29)
• InChIKey: XSAGAZCYTLNCEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[4-(2-{[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino}propan-2-yl)-1-methylcyclohexyl]acetamide
• IUPAC Traditional name: pindobind
• Synonyms: Pindobind

Database IDs

• CAS Number: 106469-52-7
• PubChem SID: 162223291
• PubChem CID: 4827
• Chemspider ID: 4661
• Wikipedia Title: Pindobind

CALCULATED PROPERTIES

• Acid pKa: 13.318134
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.16468911
• LogD (pH = 7.4): 0.44973788
• Log P: 3.0596952
• Molar Refractivity: 122.2423 cm^3
• Polarizability: 49.052 Å^3
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true