N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxopiperidine-3-carboxamide

• ChemBase ID: 202292
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: C1(C(=O)NCCC1)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C1CCCNC1=O)c[nH]2
• InChI: InChI=1S/C17H21N3O3/c1-23-12-4-5-15-14(9-12)11(10-20-15)6-8-19-17(22)13-3-2-7-18-16(13)21/h4-5,9-10,13,20H,2-3,6-8H2,1H3,(H,18,21)(H,19,22)
• InChIKey: VUOSKYDVWYHMGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxopiperidine-3-carboxamide

Database IDs

• PubChem SID: 164258202
• PubChem CID: 3543999

CALCULATED PROPERTIES

• Acid pKa: 13.3681345
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.97059673
• LogD (pH = 7.4): 0.9705963
• Log P: 0.97059673
• Molar Refractivity: 86.7868 cm^3
• Polarizability: 34.463 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds