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

• ChemBase ID: 195748
• Molecular Formular: C24H23NO4
• Molecular Mass: 389.44372
• Monoisotopic Mass: 389.16270822
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1c(c2oc(=O)c(c(c2cc1)C)C)C
• Canonical SMILES: O=C(c1c(C)n(c2c1cccc2)C)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C24H23NO4/c1-13-14(2)24(27)29-23-15(3)21(11-10-17(13)23)28-12-20(26)22-16(4)25(5)19-9-7-6-8-18(19)22/h6-11H,12H2,1-5H3
• InChIKey: DHXDWRLQAIODFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251658
• PubChem CID: 1799289

CALCULATED PROPERTIES

• Acid pKa: 16.441595
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5882764
• LogD (pH = 7.4): 4.5882764
• Log P: 4.5882764
• Molar Refractivity: 112.7267 cm^3
• Polarizability: 43.891617 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds