2-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 216341
• Molecular Formular: C32H28N2O5
• Molecular Mass: 520.57512
• Monoisotopic Mass: 520.19982201
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCc1c3c([nH]c1)ccc(c3)OC)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1c(=O)oc3c(c1C)cc1c(c3C)occ1c1ccccc1)c[nH]2
• InChI: InChI=1S/C32H28N2O5/c1-18-23-14-26-27(20-7-5-4-6-8-20)17-38-30(26)19(2)31(23)39-32(36)24(18)15-29(35)33-12-11-21-16-34-28-10-9-22(37-3)13-25(21)28/h4-10,13-14,16-17,34H,11-12,15H2,1-3H3,(H,33,35)
• InChIKey: NPXOYQIUSWQNGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-{5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164272251
• PubChem CID: 16406720

CALCULATED PROPERTIES

• Acid pKa: 14.765925
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.29336
• LogD (pH = 7.4): 5.29336
• Log P: 5.29336
• Molar Refractivity: 149.1088 cm^3
• Polarizability: 60.57896 Å^3
• Polar Surface Area: 93.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds