5,6-dimethoxy-2-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase ID: 213835
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)[nH]c2c(c1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2[nH]c(cc2cc1OC)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H23N3O3/c1-26-19-11-15-10-17(23-16(15)12-20(19)27-2)21(25)24-9-4-3-7-18(24)14-6-5-8-22-13-14/h5-6,8,10-13,18,23H,3-4,7,9H2,1-2H3
• InChIKey: TZKHEXZYPGTUIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxy-2-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 5,6-dimethoxy-2-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-indole

Database IDs

• PubChem SID: 164269745
• PubChem CID: 4868998

CALCULATED PROPERTIES

• Acid pKa: 12.633237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3230064
• LogD (pH = 7.4): 2.3906376
• Log P: 2.3915927
• Molar Refractivity: 103.0881 cm^3
• Polarizability: 40.5748 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds