3-benzyl-7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 197195
• Molecular Formular: C31H29NO5
• Molecular Mass: 495.56566
• Monoisotopic Mass: 495.20457303
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1c(c2oc(=O)c(c(c2cc1)C)Cc1ccccc1)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)COc1ccc3c(c1C)oc(=O)c(c3C)Cc1ccccc1)c(n2C)C
• InChI: InChI=1S/C31H29NO5/c1-18-23-12-14-28(19(2)30(23)37-31(34)24(18)15-21-9-7-6-8-10-21)36-17-27(33)29-20(3)32(4)26-13-11-22(35-5)16-25(26)29/h6-14,16H,15,17H2,1-5H3
• InChIKey: FEBKIOGQPBSSBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-7-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]-4,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164253105
• PubChem CID: 1750607

CALCULATED PROPERTIES

• Acid pKa: 16.602896
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.008978
• LogD (pH = 7.4): 6.008978
• Log P: 6.008978
• Molar Refractivity: 143.8859 cm^3
• Polarizability: 56.008194 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