N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-oxo-3,4-dihydro-2H-1-benzopyran-4-yl)acetamide

• ChemBase ID: 226681
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: O1C(=O)CC(c2c1cccc2)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CC1CC(=O)Oc3c1cccc3)c[nH]2
• InChI: InChI=1S/C22H22N2O4/c1-27-16-6-7-19-18(12-16)14(13-24-19)8-9-23-21(25)10-15-11-22(26)28-20-5-3-2-4-17(15)20/h2-7,12-13,15,24H,8-11H2,1H3,(H,23,25)
• InChIKey: FUXSCLOUYMWHQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-oxo-3,4-dihydro-2H-1-benzopyran-4-yl)acetamide
• IUPAC Traditional name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-oxo-3,4-dihydro-1-benzopyran-4-yl)acetamide

Database IDs

• PubChem SID: 164282591
• PubChem CID: 71753838

CALCULATED PROPERTIES

• Acid pKa: 15.423409
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6684737
• LogD (pH = 7.4): 2.668474
• Log P: 2.668474
• Molar Refractivity: 104.9065 cm^3
• Polarizability: 41.749336 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds