N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-[(7-methoxy-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzamide

• ChemBase ID: 220054
• Molecular Formular: C29H26N2O6
• Molecular Mass: 498.52654
• Monoisotopic Mass: 498.17908656
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)OC)Oc1ccc(C(=O)NCCc2c3c([nH]c2)cc(cc3)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OC
• InChI: InChI=1S/C29H26N2O6/c1-17-28(27(32)24-11-9-22(35-3)15-26(24)36-17)37-20-6-4-18(5-7-20)29(33)30-13-12-19-16-31-25-14-21(34-2)8-10-23(19)25/h4-11,14-16,31H,12-13H2,1-3H3,(H,30,33)
• InChIKey: XMRLNKQVYDBZTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-[(7-methoxy-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzamide
• IUPAC Traditional name: N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-[(7-methoxy-2-methyl-4-oxochromen-3-yl)oxy]benzamide

Database IDs

• PubChem SID: 164275964
• PubChem CID: 17571911

CALCULATED PROPERTIES

• Acid pKa: 14.872142
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.2994514
• LogD (pH = 7.4): 4.2994514
• Log P: 4.2994514
• Molar Refractivity: 140.6901 cm^3
• Polarizability: 54.0548 Å^3
• Polar Surface Area: 98.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds