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

• ChemBase ID: 53094
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: c1(ccc2c(c1)c(cn2C)C1CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)c1cn(c2c1cc(O)cc2)C
• InChI: InChI=1S/C15H20N2O/c1-16-7-5-11(6-8-16)14-10-17(2)15-4-3-12(18)9-13(14)15/h3-4,9-11,18H,5-8H2,1-2H3
• InChIKey: DSJITLRFLSAQBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(1-methylpiperidin-4-yl)-1H-indol-5-ol
• IUPAC Traditional name: 1-methyl-3-(1-methylpiperidin-4-yl)indol-5-ol
• Synonyms: 1-Methyl-3-(1-methylpiperidin-4-yl)-1H-indol-5-ol

Database IDs

• CAS Number: 445441-74-7
• MDL Number: MFCD14708231
• PubChem SID: 162057857
• PubChem CID: 17980124

CALCULATED PROPERTIES

• Acid pKa: 9.730745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7930589
• LogD (pH = 7.4): 0.7153896
• Log P: 1.9754701
• Molar Refractivity: 74.7378 cm^3
• Polarizability: 29.70987 Å^3
• Polar Surface Area: 28.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%