3-(1-methylpiperidin-4-yl)-1H-indol-5-ol

• ChemBase ID: 126234
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: Oc1ccc2c(c(c[nH]2)C2CCN(C)CC2)c1
• Canonical SMILES: CN1CCC(CC1)c1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C14H18N2O/c1-16-6-4-10(5-7-16)13-9-15-14-3-2-11(17)8-12(13)14/h2-3,8-10,15,17H,4-7H2,1H3
• InChIKey: WKNFADCGOAHBPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylpiperidin-4-yl)-1H-indol-5-ol
• IUPAC Traditional name: 3-(1-methylpiperidin-4-yl)-1H-indol-5-ol
• Synonyms: BRL-54443; BRL 54443

Database IDs

• CAS Number: 57477-39-1
• PubChem SID: 162220574
• PubChem CID: 2438
• Chemspider ID: 2344
• Wikipedia Title: BRL-54443

CALCULATED PROPERTIES

• Acid pKa: 9.735363
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0200002
• LogD (pH = 7.4): 0.48397896
• Log P: 1.7475843
• Molar Refractivity: 69.8411 cm^3
• Polarizability: 27.94752 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: 5-HT Receptor

Product Information

• Salt Data: Free Base