N-[1-(1H-indol-3-yl)propan-2-yl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

• ChemBase ID: 220061
• Molecular Formular: C29H32N2O5
• Molecular Mass: 488.57478
• Monoisotopic Mass: 488.23112213
• SMILES: c1(c2c(oc(=O)c1CC(=O)NC(Cc1c[nH]c3c1cccc3)C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NC(Cc1c[nH]c3c1cccc3)C)c(=O)o2
• InChI: InChI=1S/C29H32N2O5/c1-16(12-18-15-30-22-9-7-6-8-19(18)22)31-25(32)13-21-17(2)26-24(34-5)14-23-20(27(26)35-28(21)33)10-11-29(3,4)36-23/h6-9,14-16,30H,10-13H2,1-5H3,(H,31,32)
• InChIKey: BTWJWTRCFDSXNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-indol-3-yl)propan-2-yl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide
• IUPAC Traditional name: N-[1-(1H-indol-3-yl)propan-2-yl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164275971
• PubChem CID: 17571917

CALCULATED PROPERTIES

• Acid pKa: 14.635627
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.4141026
• LogD (pH = 7.4): 4.4141026
• Log P: 4.4141026
• Molar Refractivity: 137.9399 cm^3
• Polarizability: 54.346443 Å^3
• Polar Surface Area: 89.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds