3-benzyl-7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 197774
• Molecular Formular: C30H27NO4
• Molecular Mass: 465.53968
• Monoisotopic Mass: 465.19400835
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1c(c2oc(=O)c(c(c2cc1)C)Cc1ccccc1)C
• Canonical SMILES: Cc1c(OCC(=O)c2c3ccccc3n(c2C)C)ccc2c1oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C30H27NO4/c1-18-22-14-15-27(19(2)29(22)35-30(33)24(18)16-21-10-6-5-7-11-21)34-17-26(32)28-20(3)31(4)25-13-9-8-12-23(25)28/h5-15H,16-17H2,1-4H3
• InChIKey: ADXDXCVXQVTXOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164253684
• PubChem CID: 1751862

CALCULATED PROPERTIES

• Acid pKa: 16.441504
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.1666493
• LogD (pH = 7.4): 6.1666493
• Log P: 6.1666493
• Molar Refractivity: 137.4227 cm^3
• Polarizability: 53.509716 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