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

• ChemBase ID: 206718
• Molecular Formular: C30H21NO6
• Molecular Mass: 491.49084
• Monoisotopic Mass: 491.1368874
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2c(c(c3c(=O)oc4c(c3)cccc4)cc(=O)o2)cc1
• Canonical SMILES: O=c1oc2cc(ccc2c(c1)c1cc2ccccc2oc1=O)OCC(=O)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C30H21NO6/c1-17-29(21-8-4-5-9-24(21)31(17)2)25(32)16-35-19-11-12-20-22(15-28(33)36-27(20)14-19)23-13-18-7-3-6-10-26(18)37-30(23)34/h3-15H,16H2,1-2H3
• InChIKey: LXTRGKYIUKMJRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262628
• PubChem CID: 1776972

CALCULATED PROPERTIES

• Acid pKa: 16.435024
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5053515
• LogD (pH = 7.4): 4.5053515
• Log P: 4.5053515
• Molar Refractivity: 138.2299 cm^3
• Polarizability: 53.39579 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds