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

• ChemBase ID: 213473
• Molecular Formular: C23H22N2O4
• Molecular Mass: 390.43178
• Monoisotopic Mass: 390.15795719
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2)O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H22N2O4/c1-14-17-7-6-16(26)12-21(17)29-23(28)18(14)8-9-22(27)24-11-10-15-13-25-20-5-3-2-4-19(15)20/h2-7,12-13,25-26H,8-11H2,1H3,(H,24,27)
• InChIKey: IQJGEKWVNKIXCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269383
• PubChem CID: 6236183

CALCULATED PROPERTIES

• Acid pKa: 7.775967
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.2699842
• LogD (pH = 7.4): 3.1208963
• Log P: 3.2722647
• Molar Refractivity: 110.209 cm^3
• Polarizability: 43.354084 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds