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

• ChemBase ID: 216710
• Molecular Formular: C31H26N2O5
• Molecular Mass: 506.54854
• Monoisotopic Mass: 506.18417194
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1c(=O)oc3c(c1C)cc1c(c3)occ1c1ccccc1)c[nH]2
• InChI: InChI=1S/C31H26N2O5/c1-18-22-13-25-26(19-6-4-3-5-7-19)17-37-28(25)15-29(22)38-31(35)23(18)14-30(34)32-11-10-20-16-33-27-9-8-21(36-2)12-24(20)27/h3-9,12-13,15-17,33H,10-11,14H2,1-2H3,(H,32,34)
• InChIKey: VAZYGBHRBXYWJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272620
• PubChem CID: 16406943

CALCULATED PROPERTIES

• Acid pKa: 14.752013
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.7799387
• LogD (pH = 7.4): 4.7799387
• Log P: 4.7799387
• Molar Refractivity: 144.0676 cm^3
• Polarizability: 58.812252 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