methyl 2-{7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase ID: 198096
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1c(c2oc(=O)c(c(c2cc1)C)CC(=O)OC)C
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C26H25NO6/c1-14-17-10-11-22(15(2)25(17)33-26(30)19(14)12-23(29)31-5)32-13-21(28)24-16(3)27(4)20-9-7-6-8-18(20)24/h6-11H,12-13H2,1-5H3
• InChIKey: GGYYLJGFBMUSIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate
• IUPAC Traditional name: methyl 2-{7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4,8-dimethyl-2-oxochromen-3-yl}acetate

Database IDs

• PubChem SID: 164254006
• PubChem CID: 1752415

CALCULATED PROPERTIES

• Acid pKa: 16.441456
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8584976
• LogD (pH = 7.4): 3.8584976
• Log P: 3.8584976
• Molar Refractivity: 123.7622 cm^3
• Polarizability: 48.331112 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds