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

• ChemBase ID: 219789
• Molecular Formular: C21H22N4O4
• Molecular Mass: 394.42378
• Monoisotopic Mass: 394.1641052
• SMILES: c1(c(NC(=O)C(=O)NCCO)cccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: OCCNC(=O)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H22N4O4/c26-12-11-23-20(28)21(29)25-18-8-4-2-6-16(18)19(27)22-10-9-14-13-24-17-7-3-1-5-15(14)17/h1-8,13,24,26H,9-12H2,(H,22,27)(H,23,28)(H,25,29)
• InChIKey: KIMLVBQLUMMZKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275699
• PubChem CID: 17571676

CALCULATED PROPERTIES

• Acid pKa: 10.417484
• H Acceptors: 4
• H Donor: 5
• LogD (pH = 5.5): 1.7333894
• LogD (pH = 7.4): 1.7329991
• Log P: 1.7333944
• Molar Refractivity: 110.1563 cm^3
• Polarizability: 42.031246 Å^3
• Polar Surface Area: 123.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds