N-[1-(1H-indol-3-yl)propan-2-yl]-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 217954
• Molecular Formular: C27H26N2O4
• Molecular Mass: 442.50634
• Monoisotopic Mass: 442.18925732
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(Cc1c[nH]c3c1cccc3)C)C)cc1c(c2C)occ1C
• Canonical SMILES: CC(Cc1c[nH]c2c1cccc2)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C27H26N2O4/c1-14-13-32-25-17(4)26-21(10-20(14)25)16(3)22(27(31)33-26)11-24(30)29-15(2)9-18-12-28-23-8-6-5-7-19(18)23/h5-8,10,12-13,15,28H,9,11H2,1-4H3,(H,29,30)
• InChIKey: NNKJRNLHPABJAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-indol-3-yl)propan-2-yl]-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-[1-(1H-indol-3-yl)propan-2-yl]-2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164273864
• PubChem CID: 16407941

CALCULATED PROPERTIES

• Acid pKa: 14.740231
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.7338023
• LogD (pH = 7.4): 4.733803
• Log P: 4.733803
• Molar Refractivity: 126.9694 cm^3
• Polarizability: 50.67853 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds