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

• ChemBase ID: 195459
• Molecular Formular: C30H27NO5
• Molecular Mass: 481.53908
• Monoisotopic Mass: 481.18892297
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1cc2oc(=O)c(c(c2cc1)C)Cc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)COc1ccc3c(c1)oc(=O)c(c3C)Cc1ccccc1)c(n2C)C
• InChI: InChI=1S/C30H27NO5/c1-18-23-12-10-22(16-28(23)36-30(33)24(18)14-20-8-6-5-7-9-20)35-17-27(32)29-19(2)31(3)26-13-11-21(34-4)15-25(26)29/h5-13,15-16H,14,17H2,1-4H3
• InChIKey: UBHLNIWTGCQGRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251369
• PubChem CID: 1749018

CALCULATED PROPERTIES

• Acid pKa: 16.599085
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.4955564
• LogD (pH = 7.4): 5.4955564
• Log P: 5.4955564
• Molar Refractivity: 138.8447 cm^3
• Polarizability: 54.24016 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds