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

• ChemBase ID: 195910
• Molecular Formular: C29H25NO4
• Molecular Mass: 451.5131
• Monoisotopic Mass: 451.17835829
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2oc(=O)c(c(c2cc1)C)Cc1ccccc1
• Canonical SMILES: O=c1oc2cc(OCC(=O)c3c4ccccc4n(c3C)C)ccc2c(c1Cc1ccccc1)C
• InChI: InChI=1S/C29H25NO4/c1-18-22-14-13-21(16-27(22)34-29(32)24(18)15-20-9-5-4-6-10-20)33-17-26(31)28-19(2)30(3)25-12-8-7-11-23(25)28/h4-14,16H,15,17H2,1-3H3
• InChIKey: QSVVJMZJODITNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251820
• PubChem CID: 3728322

CALCULATED PROPERTIES

• Acid pKa: 16.437695
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.653228
• LogD (pH = 7.4): 5.653228
• Log P: 5.653228
• Molar Refractivity: 132.3815 cm^3
• Polarizability: 51.7413 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds