3-benzyl-5-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4,7-dimethyl-2H-chromen-2-one

• ChemBase ID: 197645
• Molecular Formular: C30H27NO4
• Molecular Mass: 465.53968
• Monoisotopic Mass: 465.19400835
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1c2c(c(c(=O)oc2cc(c1)C)Cc1ccccc1)C
• Canonical SMILES: Cc1cc(OCC(=O)c2c3ccccc3n(c2C)C)c2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C30H27NO4/c1-18-14-26(34-17-25(32)29-20(3)31(4)24-13-9-8-12-22(24)29)28-19(2)23(30(33)35-27(28)15-18)16-21-10-6-5-7-11-21/h5-15H,16-17H2,1-4H3
• InChIKey: ABPBXCLWGWNJOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4,7-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-5-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4,7-dimethylchromen-2-one

Database IDs

• PubChem SID: 164253555
• PubChem CID: 1751616

CALCULATED PROPERTIES

• Acid pKa: 16.41987
• 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: 53.50979 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