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

• ChemBase ID: 220255
• Molecular Formular: C28H30N2O5
• Molecular Mass: 474.5482
• Monoisotopic Mass: 474.21547207
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCc1c[nH]c3c1cccc3)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCCc1c[nH]c3c1cccc3)c(=O)o2
• InChI: InChI=1S/C28H30N2O5/c1-16-20(13-24(31)29-12-10-17-15-30-21-8-6-5-7-18(17)21)27(32)34-26-19-9-11-28(2,3)35-22(19)14-23(33-4)25(16)26/h5-8,14-15,30H,9-13H2,1-4H3,(H,29,31)
• InChIKey: BNHMFYRTZBRWRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276165
• PubChem CID: 17572078

CALCULATED PROPERTIES

• Acid pKa: 14.674041
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9975276
• LogD (pH = 7.4): 3.9975276
• Log P: 3.9975276
• Molar Refractivity: 133.5211 cm^3
• Polarizability: 52.503914 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