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

• ChemBase ID: 220231
• Molecular Formular: C27H22N2O5
• Molecular Mass: 454.47398
• Monoisotopic Mass: 454.15287181
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OC)Oc1ccc(C(=O)NCCc2c[nH]c3c2cccc3)cc1
• Canonical SMILES: COc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H22N2O5/c1-32-20-10-11-22-24(14-20)33-16-25(26(22)30)34-19-8-6-17(7-9-19)27(31)28-13-12-18-15-29-23-5-3-2-4-21(18)23/h2-11,14-16,29H,12-13H2,1H3,(H,28,31)
• InChIKey: ADRBZXQQQXTPTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276141
• PubChem CID: 17572056

CALCULATED PROPERTIES

• Acid pKa: 14.87819
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.2550497
• LogD (pH = 7.4): 4.25505
• Log P: 4.25505
• Molar Refractivity: 128.4078 cm^3
• Polarizability: 49.697987 Å^3
• Polar Surface Area: 89.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds