(2E)-2-[(1-ethyl-1H-indol-3-yl)methylidene]-6-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 219702
• Molecular Formular: C24H23NO3
• Molecular Mass: 373.44432
• Monoisotopic Mass: 373.1677936
• SMILES: C\1(=C/c2cn(c3c2cccc3)CC)/C(=O)c2c(O1)cc(cc2)OCC=C(C)C
• Canonical SMILES: CCn1cc(c2c1cccc2)/C=C\1/Oc2c(C1=O)ccc(c2)OCC=C(C)C
• InChI: InChI=1S/C24H23NO3/c1-4-25-15-17(19-7-5-6-8-21(19)25)13-23-24(26)20-10-9-18(14-22(20)28-23)27-12-11-16(2)3/h5-11,13-15H,4,12H2,1-3H3/b23-13+
• InChIKey: OOXWFRLPVNUBKF-YDZHTSKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-[(1-ethyl-1H-indol-3-yl)methylidene]-6-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2E)-2-[(1-ethylindol-3-yl)methylidene]-6-[(3-methylbut-2-en-1-yl)oxy]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164275612
• PubChem CID: 16409593

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.085095
• LogD (pH = 7.4): 5.085095
• Log P: 5.085095
• Molar Refractivity: 113.3595 cm^3
• Polarizability: 43.762714 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds