3-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-6H-benzo[c]chromen-6-one

• ChemBase ID: 197884
• Molecular Formular: C25H19NO4
• Molecular Mass: 397.42266
• Monoisotopic Mass: 397.13140809
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2oc(=O)c3c(c2cc1)cccc3
• Canonical SMILES: Cn1c2ccccc2c(c1C)C(=O)COc1ccc2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C25H19NO4/c1-15-24(20-9-5-6-10-21(20)26(15)2)22(27)14-29-16-11-12-18-17-7-3-4-8-19(17)25(28)30-23(18)13-16/h3-13H,14H2,1-2H3
• InChIKey: GCESCSHVGCTLDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-6H-benzo[c]chromen-6-one
• IUPAC Traditional name: 3-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]benzo[c]chromen-6-one

Database IDs

• PubChem SID: 164253794
• PubChem CID: 1801840

CALCULATED PROPERTIES

• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.43558
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.521878
• LogD (pH = 7.4): 4.521878
• Log P: 4.521878
• Molar Refractivity: 114.4369 cm^3
• Polarizability: 45.887283 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds