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

• ChemBase ID: 197252
• Molecular Formular: C22H19NO5
• Molecular Mass: 377.38996
• Monoisotopic Mass: 377.12632271
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1cc2oc(=O)ccc2cc1
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)COc1ccc3c(c1)oc(=O)cc3)c(n2C)C
• InChI: InChI=1S/C22H19NO5/c1-13-22(17-10-15(26-3)7-8-18(17)23(13)2)19(24)12-27-16-6-4-14-5-9-21(25)28-20(14)11-16/h4-11H,12H2,1-3H3
• InChIKey: XJXWUGFANCPNBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253162
• PubChem CID: 1750717

CALCULATED PROPERTIES

• Acid pKa: 16.600128
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2222388
• LogD (pH = 7.4): 3.2222388
• Log P: 3.2222388
• Molar Refractivity: 105.5096 cm^3
• Polarizability: 40.949623 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds