6-methoxy-2-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase ID: 214259
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)[nH]c2c(c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(c2)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C20H21N3O2/c1-25-16-8-7-14-11-18(22-17(14)12-16)20(24)23-10-3-2-6-19(23)15-5-4-9-21-13-15/h4-5,7-9,11-13,19,22H,2-3,6,10H2,1H3
• InChIKey: XTABQVKCUOFNDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 6-methoxy-2-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-indole

Database IDs

• PubChem SID: 164270169
• PubChem CID: 4869732

CALCULATED PROPERTIES

• Acid pKa: 12.25614
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4806776
• LogD (pH = 7.4): 2.5483057
• Log P: 2.549264
• Molar Refractivity: 96.6249 cm^3
• Polarizability: 38.065495 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds