7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-phenyl-2H-chromen-2-one

• ChemBase ID: 197207
• Molecular Formular: C27H21NO4
• Molecular Mass: 423.45994
• Monoisotopic Mass: 423.14705816
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2c(c(cc(=O)o2)c2ccccc2)cc1
• Canonical SMILES: O=c1oc2cc(OCC(=O)c3c4ccccc4n(c3C)C)ccc2c(c1)c1ccccc1
• InChI: InChI=1S/C27H21NO4/c1-17-27(21-10-6-7-11-23(21)28(17)2)24(29)16-31-19-12-13-20-22(18-8-4-3-5-9-18)15-26(30)32-25(20)14-19/h3-15H,16H2,1-2H3
• InChIKey: FUEQNPXJPMGTFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164253117
• PubChem CID: 1750631

CALCULATED PROPERTIES

• Acid pKa: 16.435957
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8131084
• LogD (pH = 7.4): 4.8131084
• Log P: 4.8131084
• Molar Refractivity: 132.5991 cm^3
• Polarizability: 48.042595 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds