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

• ChemBase ID: 196640
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2oc(=O)c(c(c2cc1)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C27H27NO6/c1-5-32-25(30)13-12-20-16(2)19-11-10-18(14-24(19)34-27(20)31)33-15-23(29)26-17(3)28(4)22-9-7-6-8-21(22)26/h6-11,14H,5,12-13,15H2,1-4H3
• InChIKey: AIDQQXZJQWHIAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252550
• PubChem CID: 1749311

CALCULATED PROPERTIES

• Log P: 4.146453
• Molar Refractivity: 128.0706 cm^3
• Polarizability: 50.24713 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 16.437742
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.146453
• LogD (pH = 7.4): 4.146453

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds