N-(3-hydroxypropyl)-N'-(2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}phenyl)ethanediamide

• ChemBase ID: 220163
• Molecular Formular: C22H24N4O4
• Molecular Mass: 408.45036
• Monoisotopic Mass: 408.17975527
• SMILES: c1(c(NC(=O)C(=O)NCCCO)cccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: OCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H24N4O4/c27-13-5-11-23-21(29)22(30)26-19-9-4-2-7-17(19)20(28)24-12-10-15-14-25-18-8-3-1-6-16(15)18/h1-4,6-9,14,25,27H,5,10-13H2,(H,23,29)(H,24,28)(H,26,30)
• InChIKey: ARYSBVCGZNBFOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-N'-(2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}phenyl)ethanediamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-N'-(2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}phenyl)ethanediamide

Database IDs

• PubChem SID: 164276073
• PubChem CID: 17572000

CALCULATED PROPERTIES

• Acid pKa: 10.427351
• H Acceptors: 4
• H Donor: 5
• LogD (pH = 5.5): 1.7933493
• LogD (pH = 7.4): 1.7929672
• Log P: 1.7933542
• Molar Refractivity: 115.0217 cm^3
• Polarizability: 43.8709 Å^3
• Polar Surface Area: 123.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds