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

• ChemBase ID: 197655
• Molecular Formular: C26H21NO5
• Molecular Mass: 427.44864
• Monoisotopic Mass: 427.14197278
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2oc(=O)c3c(c2cc1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OCC(=O)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C26H21NO5/c1-15-25(20-6-4-5-7-22(20)27(15)2)23(28)14-31-17-9-11-19-18-10-8-16(30-3)12-21(18)26(29)32-24(19)13-17/h4-13H,14H2,1-3H3
• InChIKey: LJDAFEHKTMYBLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253565
• PubChem CID: 3758159

CALCULATED PROPERTIES

• Acid pKa: 16.435883
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.364207
• LogD (pH = 7.4): 4.364207
• Log P: 4.364207
• Molar Refractivity: 120.9001 cm^3
• Polarizability: 48.37904 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds