3-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-8-methoxy-4-methyl-6H-benzo[c]chromen-6-one

• ChemBase ID: 195350
• Molecular Formular: C27H23NO5
• Molecular Mass: 441.47522
• Monoisotopic Mass: 441.15762284
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1c(c2oc(=O)c3c(c2cc1)ccc(c3)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OCC(=O)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C27H23NO5/c1-15-24(32-14-23(29)25-16(2)28(3)22-8-6-5-7-20(22)25)12-11-19-18-10-9-17(31-4)13-21(18)27(30)33-26(15)19/h5-13H,14H2,1-4H3
• InChIKey: KWKSZJHALRBHKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-8-methoxy-4-methyl-6H-benzo[c]chromen-6-one
• IUPAC Traditional name: 3-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-8-methoxy-4-methylbenzo[c]chromen-6-one

Database IDs

• PubChem SID: 164251260
• PubChem CID: 1748789

CALCULATED PROPERTIES

• Acid pKa: 16.439701
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.877628
• LogD (pH = 7.4): 4.877628
• Log P: 4.877628
• Molar Refractivity: 125.9413 cm^3
• Polarizability: 50.14699 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