N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-methoxy-4-oxo-4H-pyran-2-carboxamide

• ChemBase ID: 223312
• Molecular Formular: C17H15ClN2O4
• Molecular Mass: 346.765
• Monoisotopic Mass: 346.07203465
• SMILES: c1c(occ(c1=O)OC)C(=O)NCCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: COc1coc(cc1=O)C(=O)NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C17H15ClN2O4/c1-23-16-9-24-15(7-14(16)21)17(22)19-5-4-10-8-20-13-3-2-11(18)6-12(10)13/h2-3,6-9,20H,4-5H2,1H3,(H,19,22)
• InChIKey: CROIWVVEDHWCSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-methoxy-4-oxo-4H-pyran-2-carboxamide
• IUPAC Traditional name: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-methoxy-4-oxopyran-2-carboxamide

Database IDs

• PubChem SID: 164279222
• PubChem CID: 49652126

CALCULATED PROPERTIES

• Acid pKa: 14.098107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.217483
• LogD (pH = 7.4): 2.2174835
• Log P: 2.2174835
• Molar Refractivity: 91.9372 cm^3
• Polarizability: 35.438644 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