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

• ChemBase ID: 196191
• Molecular Formular: C26H27NO5
• Molecular Mass: 433.49628
• Monoisotopic Mass: 433.18892297
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1c2c(cc(=O)oc2cc(c1)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)c1c(C)n(c3c1cc(OC)cc3)C)cc(c2)C
• InChI: InChI=1S/C26H27NO5/c1-6-7-17-12-24(29)32-23-11-15(2)10-22(26(17)23)31-14-21(28)25-16(3)27(4)20-9-8-18(30-5)13-19(20)25/h8-13H,6-7,14H2,1-5H3
• InChIKey: JVQAIJFRGZYKCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252101
• PubChem CID: 1800287

CALCULATED PROPERTIES

• Acid pKa: 16.581417
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.924192
• LogD (pH = 7.4): 4.924192
• Log P: 4.924192
• Molar Refractivity: 124.0348 cm^3
• Polarizability: 48.242954 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds