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

• ChemBase ID: 198086
• Molecular Formular: C29H25NO6
• Molecular Mass: 483.5119
• Monoisotopic Mass: 483.16818753
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1cc2c(c(cc(=O)o2)c2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C29H25NO6/c1-17-29(24-13-20(34-4)10-12-25(24)30(17)2)26(31)16-35-21-9-11-22-23(15-28(32)36-27(22)14-21)18-5-7-19(33-3)8-6-18/h5-15H,16H2,1-4H3
• InChIKey: OKRSMZVWOGYACK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253996
• PubChem CID: 1752400

CALCULATED PROPERTIES

• Acid pKa: 16.597359
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.497766
• LogD (pH = 7.4): 4.497766
• Log P: 4.497766
• Molar Refractivity: 145.5255 cm^3
• Polarizability: 53.05285 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds