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

• ChemBase ID: 262689
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)C1CCNCC1
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C1CCNCC1
• InChI: InChI=1S/C14H18N2O/c1-17-11-2-3-14-12(8-11)13(9-16-14)10-4-6-15-7-5-10/h2-3,8-10,15-16H,4-7H2,1H3
• InChIKey: KRDQQMGVPDMSNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52157-82-1
• MDL Number: MFCD06739087
• PubChem SID: 164318599
• PubChem CID: 43224

CALCULATED PROPERTIES

• Acid pKa: 17.409018
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2018291
• LogD (pH = 7.4): -0.53361195
• Log P: 2.0194016
• Molar Refractivity: 69.0287 cm^3
• Polarizability: 28.022772 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.354

Product Information

• Purity: 95%; 95+%; 98%