N-[2-(1H-indol-3-yl)ethyl]-2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)propanamide

• ChemBase ID: 211854
• Molecular Formular: C26H26N2O4
• Molecular Mass: 430.49564
• Monoisotopic Mass: 430.18925732
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)NCCc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: O=C(C(Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H26N2O4/c1-15-12-22(24-19-7-5-8-20(19)26(30)32-23(24)13-15)31-16(2)25(29)27-11-10-17-14-28-21-9-4-3-6-18(17)21/h3-4,6,9,12-14,16,28H,5,7-8,10-11H2,1-2H3,(H,27,29)
• InChIKey: IFECJADUDYKJCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)propanamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)propanamide

Database IDs

• PubChem SID: 164267764
• PubChem CID: 4839263

CALCULATED PROPERTIES

• Acid pKa: 14.998156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.390275
• LogD (pH = 7.4): 4.390275
• Log P: 4.390275
• Molar Refractivity: 122.2424 cm^3
• Polarizability: 48.148453 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