N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N'-(1H-indol-4-yl)ethanediamide

• ChemBase ID: 223106
• Molecular Formular: C18H17N3O4
• Molecular Mass: 339.34528
• Monoisotopic Mass: 339.12190604
• SMILES: C(=O)(Nc1c2c([nH]cc2)ccc1)C(=O)NCC(c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)C(CNC(=O)C(=O)Nc1cccc2c1cc[nH]2)O
• InChI: InChI=1S/C18H17N3O4/c22-12-6-4-11(5-7-12)16(23)10-20-17(24)18(25)21-15-3-1-2-14-13(15)8-9-19-14/h1-9,16,19,22-23H,10H2,(H,20,24)(H,21,25)
• InChIKey: LAPIIMNGJPXIBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N'-(1H-indol-4-yl)ethanediamide
• IUPAC Traditional name: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N'-(1H-indol-4-yl)ethanediamide

Database IDs

• PubChem SID: 164279016
• PubChem CID: 45490697

CALCULATED PROPERTIES

• Acid pKa: 9.450448
• H Acceptors: 4
• H Donor: 5
• LogD (pH = 5.5): 1.4765704
• LogD (pH = 7.4): 1.4727987
• Log P: 1.4766186
• Molar Refractivity: 93.0773 cm^3
• Polarizability: 36.11531 Å^3
• Polar Surface Area: 114.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds