N-{2-[5-(benzyloxy)-1H-indol-3-yl]ethyl}acetamide

• ChemBase ID: 82539
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: [nH]1c2c(cc(cc2)OCc2ccccc2)c(c1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCc1c[nH]c2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C19H20N2O2/c1-14(22)20-10-9-16-12-21-19-8-7-17(11-18(16)19)23-13-15-5-3-2-4-6-15/h2-8,11-12,21H,9-10,13H2,1H3,(H,20,22)
• InChIKey: NYFDZJCKTLWFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-(benzyloxy)-1H-indol-3-yl]ethyl}acetamide
• IUPAC Traditional name: N-{2-[5-(benzyloxy)-1H-indol-3-yl]ethyl}acetamide
• Synonyms: 3-(N-Acetyl-2-aminoethyl)-5-benzyloxy-1H-indole; N-Acetyl-5-benzyloxytryptamine

Database IDs

• MDL Number: MFCD00396938
• PubChem SID: 162069658
• PubChem CID: 563605

CALCULATED PROPERTIES

• Acid pKa: 15.626673
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8720858
• LogD (pH = 7.4): 2.8720858
• Log P: 2.8720858
• Molar Refractivity: 90.8925 cm^3
• Polarizability: 36.245293 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds