5-methoxy-3-(1-methylpiperidin-4-yl)-1H-indole

• ChemBase ID: 53095
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: c1(ccc2c(c1)c(c[nH]2)C1CCN(CC1)C)OC
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C1CCN(CC1)C
• InChI: InChI=1S/C15H20N2O/c1-17-7-5-11(6-8-17)14-10-16-15-4-3-12(18-2)9-13(14)15/h3-4,9-11,16H,5-8H2,1-2H3
• InChIKey: VPDWMZWOWRKIQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-3-(1-methylpiperidin-4-yl)-1H-indole
• IUPAC Traditional name: 5-methoxy-3-(1-methylpiperidin-4-yl)-1H-indole
• Synonyms: 5-Methoxy-3-(1-methylpiperidin-4-yl)-1H-indole; 5-Methoxy-3-(1-Methyl-4-piperidinyl)indole

Database IDs

• CAS Number: 111963-87-2
• MDL Number: MFCD07776767
• PubChem SID: 162057858
• PubChem CID: 11379561

CALCULATED PROPERTIES

• Acid pKa: 17.408808
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.87641126
• LogD (pH = 7.4): 0.62776875
• Log P: 2.4024494
• Molar Refractivity: 74.3234 cm^3
• Polarizability: 29.869617 Å^3
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%