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

• ChemBase ID: 217656
• Molecular Formular: C28H28N2O4
• Molecular Mass: 456.53292
• Monoisotopic Mass: 456.20490739
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(Cc1c[nH]c3c1cccc3)C)C)cc1c(c2C)occ1C
• Canonical SMILES: CC(Cc1c[nH]c2c1cccc2)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C28H28N2O4/c1-15-14-33-26-18(4)27-23(12-22(15)26)17(3)20(28(32)34-27)9-10-25(31)30-16(2)11-19-13-29-24-8-6-5-7-21(19)24/h5-8,12-14,16,29H,9-11H2,1-4H3,(H,30,31)
• InChIKey: VVHOIOYQFSOAFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273566
• PubChem CID: 16407655

CALCULATED PROPERTIES

• Acid pKa: 15.288879
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.1783705
• LogD (pH = 7.4): 5.1783714
• Log P: 5.1783714
• Molar Refractivity: 131.5704 cm^3
• Polarizability: 52.523876 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds