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

• ChemBase ID: 183041
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: n1(c2c(c(c1)CCNC(=O)C)cc(cc2)OC)CC1OC1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C)cn2CC1CO1
• InChI: InChI=1S/C16H20N2O3/c1-11(19)17-6-5-12-8-18(9-14-10-21-14)16-4-3-13(20-2)7-15(12)16/h3-4,7-8,14H,5-6,9-10H2,1-2H3,(H,17,19)
• InChIKey: FSGBYEZGUHBDJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-methoxy-1-(oxiran-2-ylmethyl)-1H-indol-3-yl]ethyl}acetamide
• IUPAC Traditional name: N-{2-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]ethyl}acetamide

Database IDs

• PubChem SID: 164238951
• PubChem CID: 3531351

CALCULATED PROPERTIES

• Acid pKa: 15.788073
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2125553
• LogD (pH = 7.4): 1.2125554
• Log P: 1.2125555
• Molar Refractivity: 79.9213 cm^3
• Polarizability: 32.02341 Å^3
• Polar Surface Area: 55.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds