N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide

• ChemBase ID: 217975
• Molecular Formular: C27H22N2O3
• Molecular Mass: 422.47518
• Monoisotopic Mass: 422.16304257
• SMILES: c12oc(c(c(=O)c1cccc2C(=O)NCCc1c[nH]c2c1cccc2)C)c1ccccc1
• Canonical SMILES: O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H22N2O3/c1-17-24(30)21-11-7-12-22(26(21)32-25(17)18-8-3-2-4-9-18)27(31)28-15-14-19-16-29-23-13-6-5-10-20(19)23/h2-13,16,29H,14-15H2,1H3,(H,28,31)
• InChIKey: YHLRRTDXZLNKFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

Database IDs

• PubChem SID: 164273885
• PubChem CID: 16407962

CALCULATED PROPERTIES

• Acid pKa: 13.498279
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.549148
• LogD (pH = 7.4): 4.549148
• Log P: 4.549148
• Molar Refractivity: 125.7575 cm^3
• Polarizability: 48.45057 Å^3
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds