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

• ChemBase ID: 195277
• Molecular Formular: C23H21NO4
• Molecular Mass: 375.41714
• Monoisotopic Mass: 375.14705816
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2oc(=O)cc(c2cc1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C23H21NO4/c1-4-15-11-22(26)28-21-12-16(9-10-17(15)21)27-13-20(25)23-14(2)24(3)19-8-6-5-7-18(19)23/h5-12H,4,13H2,1-3H3
• InChIKey: ORTZZNRNBJUSHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251187
• PubChem CID: 1748622

CALCULATED PROPERTIES

• Acid pKa: 16.43786
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.123873
• LogD (pH = 7.4): 4.123873
• Log P: 4.123873
• Molar Refractivity: 107.9294 cm^3
• Polarizability: 42.123814 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds