N-[2-(1H-indol-3-yl)ethyl]-2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)propanamide

• ChemBase ID: 212789
• Molecular Formular: C26H22N2O4
• Molecular Mass: 426.46388
• Monoisotopic Mass: 426.15795719
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OC(C(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c1c2cccc1)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H22N2O4/c1-16(25(29)27-13-12-17-15-28-23-9-5-4-6-19(17)23)31-18-10-11-21-20-7-2-3-8-22(20)26(30)32-24(21)14-18/h2-11,14-16,28H,12-13H2,1H3,(H,27,29)
• InChIKey: GIOYKNPTIPKEMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)propanamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-2-({6-oxobenzo[c]chromen-3-yl}oxy)propanamide

Database IDs

• PubChem SID: 164268699
• PubChem CID: 4965887

CALCULATED PROPERTIES

• Acid pKa: 14.836765
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3430333
• LogD (pH = 7.4): 4.3430333
• Log P: 4.3430333
• Molar Refractivity: 121.1538 cm^3
• Polarizability: 49.027615 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds