3-ethyl-7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 196428
• Molecular Formular: C26H27NO5
• Molecular Mass: 433.49628
• Monoisotopic Mass: 433.18892297
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1c(c2oc(=O)c(c(c2cc1)C)CC)C
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C26H27NO5/c1-7-18-14(2)19-9-11-23(15(3)25(19)32-26(18)29)31-13-22(28)24-16(4)27(5)21-10-8-17(30-6)12-20(21)24/h8-12H,7,13H2,1-6H3
• InChIKey: OTGPIQPHXFBQOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 3-ethyl-7-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]-4,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164252338
• PubChem CID: 1800846

CALCULATED PROPERTIES

• Acid pKa: 16.60295
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.875174
• LogD (pH = 7.4): 4.875174
• Log P: 4.875174
• Molar Refractivity: 123.7909 cm^3
• Polarizability: 48.242737 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds