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

• ChemBase ID: 195403
• Molecular Formular: C27H29NO5
• Molecular Mass: 447.52286
• Monoisotopic Mass: 447.20457303
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1c2c(cc(=O)oc2cc(c1)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)c1c3cc(OC)ccc3n(c1C)C)cc(c2)C
• InChI: InChI=1S/C27H29NO5/c1-6-7-8-18-13-25(30)33-24-12-16(2)11-23(27(18)24)32-15-22(29)26-17(3)28(4)21-10-9-19(31-5)14-20(21)26/h9-14H,6-8,15H2,1-5H3
• InChIKey: IHXZIZYQNSLXMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251313
• PubChem CID: 1748888

CALCULATED PROPERTIES

• Acid pKa: 16.581417
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.3687606
• LogD (pH = 7.4): 5.3687606
• Log P: 5.3687606
• Molar Refractivity: 128.6358 cm^3
• Polarizability: 50.086075 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