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

• ChemBase ID: 220368
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: c1(c(NC(=O)C(=O)NCC=C)cccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: C=CCNC(=O)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H22N4O3/c1-2-12-23-21(28)22(29)26-19-10-6-4-8-17(19)20(27)24-13-11-15-14-25-18-9-5-3-7-16(15)18/h2-10,14,25H,1,11-13H2,(H,23,28)(H,24,27)(H,26,29)
• InChIKey: WHSZCJYHLPMLHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276278
• PubChem CID: 17572185

CALCULATED PROPERTIES

• Acid pKa: 10.42127
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 3.1547413
• LogD (pH = 7.4): 3.154354
• Log P: 3.1547463
• Molar Refractivity: 113.0267 cm^3
• Polarizability: 43.00766 Å^3
• Polar Surface Area: 103.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds