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

• ChemBase ID: 10231
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: c1ccc2c(c1)c(c[nH]2)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H16N2/c1-2-4-13-11(3-1)12(9-15-13)10-5-7-14-8-6-10/h1-4,9-10,14-15H,5-8H2
• InChIKey: KAIRZPVWWIMPFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-4-yl)-1H-indole
• IUPAC Traditional name: 3-(piperidin-4-yl)-1H-indole
• Synonyms: 4-(1H-Indol-3-yl)piperidine; 3-(Piperidin-4-yl)-1H-indole; 3-piperidin-4-yl-1H-indole

Database IDs

• CAS Number: 17403-09-7
• MDL Number: MFCD01764670
• PubChem SID: 160973538
• PubChem CID: 702235

CALCULATED PROPERTIES

• Acid pKa: 17.13288
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.0433856
• LogD (pH = 7.4): -0.36301512
• Log P: 2.1770728
• Molar Refractivity: 62.5655 cm^3
• Polarizability: 25.562231 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C; 223-224°C; 223-227°C
• Hydrophobicity(logP): 2.333

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds