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

• ChemBase ID: 196224
• Molecular Formular: C26H27NO5
• Molecular Mass: 433.49628
• Monoisotopic Mass: 433.18892297
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1cc2oc(=O)cc(c2cc1)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C26H27NO5/c1-5-6-7-17-12-25(29)32-24-14-19(8-10-20(17)24)31-15-23(28)26-16(2)27(3)22-11-9-18(30-4)13-21(22)26/h8-14H,5-7,15H2,1-4H3
• InChIKey: OKAVNDVGHPARNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252134
• PubChem CID: 1800349

CALCULATED PROPERTIES

• Acid pKa: 16.599232
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8553395
• LogD (pH = 7.4): 4.8553395
• Log P: 4.8553395
• Molar Refractivity: 123.5946 cm^3
• Polarizability: 48.31855 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds