N-(1-methyl-1H-indol-4-yl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 224672
• Molecular Formular: C21H18N2O4
• Molecular Mass: 362.37862
• Monoisotopic Mass: 362.12665707
• SMILES: c12ccn(c1cccc2NC(=O)COc1cc2oc(=O)cc(c2cc1)C)C
• Canonical SMILES: O=C(Nc1cccc2c1ccn2C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C21H18N2O4/c1-13-10-21(25)27-19-11-14(6-7-15(13)19)26-12-20(24)22-17-4-3-5-18-16(17)8-9-23(18)2/h3-11H,12H2,1-2H3,(H,22,24)
• InChIKey: PPMUNEOZLSKKPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-indol-4-yl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: 2-[(4-methyl-2-oxochromen-7-yl)oxy]-N-(1-methylindol-4-yl)acetamide

Database IDs

• PubChem SID: 164280582
• PubChem CID: 52905190

CALCULATED PROPERTIES

• Acid pKa: 12.136362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.159806
• LogD (pH = 7.4): 3.1597986
• Log P: 3.1598063
• Molar Refractivity: 102.6389 cm^3
• Polarizability: 39.650604 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds