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

• ChemBase ID: 800409
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: c1c(c2cc(ccc2n1C)O)C1CCNCC1
• Canonical SMILES: Oc1ccc2c(c1)c(cn2C)C1CCNCC1
• InChI: InChI=1S/C14H18N2O/c1-16-9-13(10-4-6-15-7-5-10)12-8-11(17)2-3-14(12)16/h2-3,8-10,15,17H,4-7H2,1H3
• InChIKey: JEQZXYIGHZIMKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1211593-86-0

CALCULATED PROPERTIES

• Acid pKa: 9.408613
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1191691
• LogD (pH = 7.4): -0.38215205
• Log P: 1.277623
• Molar Refractivity: 69.4431 cm^3
• Polarizability: 27.863142 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%