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

• ChemBase ID: 221298
• Molecular Formular: C25H26N2O4
• Molecular Mass: 418.48494
• Monoisotopic Mass: 418.18925732
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)NC(Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)NC(Cc1c[nH]c2c1cccc2)C)C
• InChI: InChI=1S/C25H26N2O4/c1-15-10-25(29)31-23-13-22(30-3)17(12-20(15)23)8-9-24(28)27-16(2)11-18-14-26-21-7-5-4-6-19(18)21/h4-7,10,12-14,16,26H,8-9,11H2,1-3H3,(H,27,28)
• InChIKey: MMRWDSMPOPRSQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277208
• PubChem CID: 42648771

CALCULATED PROPERTIES

• Acid pKa: 15.357079
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9526043
• LogD (pH = 7.4): 3.9526048
• Log P: 3.9526048
• Molar Refractivity: 119.7942 cm^3
• Polarizability: 47.111603 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds