8-methoxy-3-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-6H-benzo[c]chromen-6-one

• ChemBase ID: 197766
• Molecular Formular: C27H23NO6
• Molecular Mass: 457.47462
• Monoisotopic Mass: 457.15253746
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1cc2oc(=O)c3c(c2cc1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OCC(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C27H23NO6/c1-15-26(22-12-17(32-4)7-10-23(22)28(15)2)24(29)14-33-18-6-9-20-19-8-5-16(31-3)11-21(19)27(30)34-25(20)13-18/h5-13H,14H2,1-4H3
• InChIKey: LAYRIGKLGXTFOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-3-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-6H-benzo[c]chromen-6-one
• IUPAC Traditional name: 8-methoxy-3-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]benzo[c]chromen-6-one

Database IDs

• PubChem SID: 164253676
• PubChem CID: 1751848

CALCULATED PROPERTIES

• Acid pKa: 16.597273
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.2065353
• LogD (pH = 7.4): 4.2065353
• Log P: 4.2065353
• Molar Refractivity: 127.3633 cm^3
• Polarizability: 50.88113 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds