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

• ChemBase ID: 218607
• Molecular Formular: C25H26N2O4
• Molecular Mass: 418.48494
• Monoisotopic Mass: 418.18925732
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NC(Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NC(Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H26N2O4/c1-15(12-17-14-26-22-7-5-4-6-21(17)22)27-24(28)11-10-20-16(2)19-9-8-18(30-3)13-23(19)31-25(20)29/h4-9,13-15,26H,10-12H2,1-3H3,(H,27,28)
• InChIKey: GFWFTGSEFXCREV-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-3-yl)propanamide
• IUPAC Traditional name: N-[1-(1H-indol-3-yl)propan-2-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide

Database IDs

• PubChem SID: 164274517
• PubChem CID: 16408560

CALCULATED PROPERTIES

• Acid pKa: 15.300713
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.834733
• LogD (pH = 7.4): 3.8347337
• Log P: 3.8347337
• Molar Refractivity: 119.1101 cm^3
• Polarizability: 47.113937 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