(2Z)-2-(1H-indol-3-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl furan-2-carboxylate

• ChemBase ID: 205737
• Molecular Formular: C22H13NO5
• Molecular Mass: 371.34232
• Monoisotopic Mass: 371.07937252
• SMILES: C\1(=C\c2c[nH]c3c2cccc3)/C(=O)c2c(O1)cc(OC(=O)c1occc1)cc2
• Canonical SMILES: O=C1/C(=C/c2c[nH]c3c2cccc3)/Oc2c1ccc(c2)OC(=O)c1ccco1
• InChI: InChI=1S/C22H13NO5/c24-21-16-8-7-14(27-22(25)18-6-3-9-26-18)11-19(16)28-20(21)10-13-12-23-17-5-2-1-4-15(13)17/h1-12,23H/b20-10-
• InChIKey: VVFUVJQLTDZLKS-JMIUGGIZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(1H-indol-3-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl furan-2-carboxylate
• IUPAC Traditional name: (2Z)-2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164261647
• PubChem CID: 1774714

CALCULATED PROPERTIES

• Acid pKa: 15.611827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0227184
• LogD (pH = 7.4): 4.0227184
• Log P: 4.0227184
• Molar Refractivity: 102.3266 cm^3
• Polarizability: 39.49397 Å^3
• Polar Surface Area: 81.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds