(2E)-7-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-6-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 219280
• Molecular Formular: C24H23NO3
• Molecular Mass: 373.44432
• Monoisotopic Mass: 373.1677936
• SMILES: C\1(=C\c2cn(c3c2cccc3)C)/Oc2c(C1=O)ccc(c2C)OCC=C(C)C
• Canonical SMILES: CC(=CCOc1ccc2c(c1C)O/C(=C/c1cn(c3c1cccc3)C)/C2=O)C
• InChI: InChI=1S/C24H23NO3/c1-15(2)11-12-27-21-10-9-19-23(26)22(28-24(19)16(21)3)13-17-14-25(4)20-8-6-5-7-18(17)20/h5-11,13-14H,12H2,1-4H3/b22-13+
• InChIKey: STRYQUOSJQZXHI-LPYMAVHISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-7-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-6-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2E)-7-methyl-6-[(3-methylbut-2-en-1-yl)oxy]-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164275190
• PubChem CID: 16409191

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2417088
• LogD (pH = 7.4): 5.2417088
• Log P: 5.2417088
• Molar Refractivity: 113.6521 cm^3
• Polarizability: 43.685303 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds