4-butyl-6-chloro-7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-2H-chromen-2-one

• ChemBase ID: 206205
• Molecular Formular: C26H26ClNO5
• Molecular Mass: 467.94134
• Monoisotopic Mass: 467.14995062
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1cc2c(c(cc(=O)o2)CCCC)cc1Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OCC(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C26H26ClNO5/c1-5-6-7-16-10-25(30)33-23-13-24(20(27)12-18(16)23)32-14-22(29)26-15(2)28(3)21-9-8-17(31-4)11-19(21)26/h8-13H,5-7,14H2,1-4H3
• InChIKey: XQRQCMUNWNSGAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-6-chloro-7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-2H-chromen-2-one
• IUPAC Traditional name: 4-butyl-6-chloro-7-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]chromen-2-one

Database IDs

• PubChem SID: 164262115
• PubChem CID: 1807107

CALCULATED PROPERTIES

• Acid pKa: 16.549332
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.459384
• LogD (pH = 7.4): 5.459384
• Log P: 5.459384
• Molar Refractivity: 128.3994 cm^3
• Polarizability: 50.19854 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds