2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 218723
• Molecular Formular: C23H22N2O6
• Molecular Mass: 422.43058
• Monoisotopic Mass: 422.14778643
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NCCc1c2c([nH]c1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)O
• InChI: InChI=1S/C23H22N2O6/c1-12-17(23(29)31-20-8-14(26)7-19(27)22(12)20)10-21(28)24-6-5-13-11-25-18-9-15(30-2)3-4-16(13)18/h3-4,7-9,11,25-27H,5-6,10H2,1-2H3,(H,24,28)
• InChIKey: XKRWKVQTIIULDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164274633
• PubChem CID: 16408674

CALCULATED PROPERTIES

• Acid pKa: 7.3986845
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.3610442
• LogD (pH = 7.4): 2.0583172
• Log P: 2.3664594
• Molar Refractivity: 114.0521 cm^3
• Polarizability: 44.64007 Å^3
• Polar Surface Area: 120.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds