5-chloro-2-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase ID: 215308
• Molecular Formular: C19H18ClN3O
• Molecular Mass: 339.81872
• Monoisotopic Mass: 339.11383989
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)[nH]c2c(c1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)cc([nH]2)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C19H18ClN3O/c20-15-6-7-16-14(10-15)11-17(22-16)19(24)23-9-2-1-5-18(23)13-4-3-8-21-12-13/h3-4,6-8,10-12,18,22H,1-2,5,9H2
• InChIKey: QKORLSWPVRPZBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 5-chloro-2-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-indole

Database IDs

• PubChem SID: 164271218
• PubChem CID: 16405913

CALCULATED PROPERTIES

• Acid pKa: 12.201981
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2423935
• LogD (pH = 7.4): 3.310021
• Log P: 3.3109798
• Molar Refractivity: 94.9665 cm^3
• Polarizability: 37.404457 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds