N-(1H-indol-6-yl)-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamide

• ChemBase ID: 225191
• Molecular Formular: C22H20N2O4
• Molecular Mass: 376.4052
• Monoisotopic Mass: 376.14230713
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)Nc1cc2[nH]ccc2cc1
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)Nc1ccc2c(c1)[nH]cc2)C
• InChI: InChI=1S/C22H20N2O4/c1-13-9-22(26)28-20-12-19(27-2)15(10-17(13)20)4-6-21(25)24-16-5-3-14-7-8-23-18(14)11-16/h3,5,7-12,23H,4,6H2,1-2H3,(H,24,25)
• InChIKey: OXLRHBCNAOERID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-6-yl)-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamide
• IUPAC Traditional name: N-(1H-indol-6-yl)-3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanamide

Database IDs

• PubChem SID: 164281101
• PubChem CID: 56723748

CALCULATED PROPERTIES

• Acid pKa: 13.791994
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5404637
• LogD (pH = 7.4): 3.5404637
• Log P: 3.5404637
• Molar Refractivity: 107.5662 cm^3
• Polarizability: 41.570377 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds