5-[4-(9H-fluoren-9-yl)piperazine-1-carbonyl]-1H-indole

• ChemBase ID: 3898
• Molecular Formular: C26H23N3O
• Molecular Mass: 393.48032
• Monoisotopic Mass: 393.18411237
• SMILES: c1c(ccc2c1cc[nH]2)C(=O)N1CCN(CC1)C1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)N1CCN(CC1)C1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H23N3O/c30-26(19-9-10-24-18(17-19)11-12-27-24)29-15-13-28(14-16-29)25-22-7-3-1-5-20(22)21-6-2-4-8-23(21)25/h1-12,17,25,27H,13-16H2
• InChIKey: YYMZSGIXLQPFAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(9H-fluoren-9-yl)piperazine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 5-[4-(9H-fluoren-9-yl)piperazine-1-carbonyl]-1H-indole
• Synonyms: Genz-10850

Database IDs

• PubChem SID: 46505964; 160967333
• PubChem CID: 447767

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.913542
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7973542
• LogD (pH = 7.4): 4.2244487
• Log P: 4.3998127
• Molar Refractivity: 120.04 cm^3
• Polarizability: 48.320843 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.07
• LOG S: -4.69
• Solubility (Water): 8.05e-03 g/l

DETAILS

DrugBank - DB04289

Drug information: experimental