7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-8-methyl-4-propyl-2H-chromen-2-one

• ChemBase ID: 196323
• Molecular Formular: C26H27NO5
• Molecular Mass: 433.49628
• Monoisotopic Mass: 433.18892297
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1c(c2c(c(cc(=O)o2)CCC)cc1)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C26H27NO5/c1-6-7-17-12-24(29)32-26-15(2)23(11-9-19(17)26)31-14-22(28)25-16(3)27(4)21-10-8-18(30-5)13-20(21)25/h8-13H,6-7,14H2,1-5H3
• InChIKey: NFPFYNADWKUSIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-8-methyl-4-propyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]-8-methyl-4-propylchromen-2-one

Database IDs

• PubChem SID: 164252233
• PubChem CID: 1800607

CALCULATED PROPERTIES

• Acid pKa: 16.60304
• 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: 48.242886 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