N-[2-(1H-indol-3-yl)ethyl]-N'-(6-methoxypyridin-3-yl)ethanediamide

• ChemBase ID: 223775
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: C(=O)(C(=O)NCCc1c[nH]c2c1cccc2)Nc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)NC(=O)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H18N4O3/c1-25-16-7-6-13(11-21-16)22-18(24)17(23)19-9-8-12-10-20-15-5-3-2-4-14(12)15/h2-7,10-11,20H,8-9H2,1H3,(H,19,23)(H,22,24)
• InChIKey: KUYDEILPENTIOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-N'-(6-methoxypyridin-3-yl)ethanediamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-N'-(6-methoxypyridin-3-yl)ethanediamide

Database IDs

• PubChem SID: 164279685
• PubChem CID: 49652481

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.9180982
• Log P: 1.918294
• Molar Refractivity: 94.5087 cm^3
• Polarizability: 36.514595 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.727199
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9181516

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds