1-(1H-indol-1-yl)-3-(piperazin-1-yl)propan-2-ol

• ChemBase ID: 30982
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: n1(ccc2c1cccc2)CC(CN1CCNCC1)O
• Canonical SMILES: OC(Cn1ccc2c1cccc2)CN1CCNCC1
• InChI: InChI=1S/C15H21N3O/c19-14(11-17-9-6-16-7-10-17)12-18-8-5-13-3-1-2-4-15(13)18/h1-5,8,14,16,19H,6-7,9-12H2
• InChIKey: CCYPWQGZHYYQPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indol-1-yl)-3-(piperazin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-(indol-1-yl)-3-(piperazin-1-yl)propan-2-ol
• Synonyms: 1-Indol-1-yl-3-piperazin-1-yl-propan-2-ol

Database IDs

• MDL Number: MFCD05668701
• PubChem SID: 160994289
• PubChem CID: 3159845

CALCULATED PROPERTIES

• Acid pKa: 14.428378
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1739893
• LogD (pH = 7.4): -0.81737524
• Log P: 1.1480651
• Molar Refractivity: 76.7782 cm^3
• Polarizability: 31.328108 Å^3
• Polar Surface Area: 40.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false