3-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-methyl-6H-benzo[c]chromen-6-one

• ChemBase ID: 197397
• Molecular Formular: C26H21NO4
• Molecular Mass: 411.44924
• Monoisotopic Mass: 411.14705816
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1c(c2oc(=O)c3c(c2cc1)cccc3)C
• Canonical SMILES: Cc1c(OCC(=O)c2c(C)n(c3c2cccc3)C)ccc2c1oc(=O)c1c2cccc1
• InChI: InChI=1S/C26H21NO4/c1-15-23(13-12-18-17-8-4-5-9-19(17)26(29)31-25(15)18)30-14-22(28)24-16(2)27(3)21-11-7-6-10-20(21)24/h4-13H,14H2,1-3H3
• InChIKey: RXURFIDIPDUOHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-methyl-6H-benzo[c]chromen-6-one
• IUPAC Traditional name: 3-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-methylbenzo[c]chromen-6-one

Database IDs

• PubChem SID: 164253307
• PubChem CID: 1751025

CALCULATED PROPERTIES

• Acid pKa: 16.4394
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0352993
• LogD (pH = 7.4): 5.0352993
• Log P: 5.0352993
• Molar Refractivity: 119.4781 cm^3
• Polarizability: 47.65546 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds