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

• ChemBase ID: 220118
• Molecular Formular: C23H27N5O3
• Molecular Mass: 421.49218
• Monoisotopic Mass: 421.21138975
• SMILES: c1(c(NC(=O)C(=O)NCCN(C)C)cccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CN(CCNC(=O)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C23H27N5O3/c1-28(2)14-13-25-22(30)23(31)27-20-10-6-4-8-18(20)21(29)24-12-11-16-15-26-19-9-5-3-7-17(16)19/h3-10,15,26H,11-14H2,1-2H3,(H,24,29)(H,25,30)(H,27,31)
• InChIKey: FHRLERNSAYIEFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276028
• PubChem CID: 17571966

CALCULATED PROPERTIES

• Acid pKa: 10.429281
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.2020887
• LogD (pH = 7.4): 1.5716361
• Log P: 2.442141
• Molar Refractivity: 121.8831 cm^3
• Polarizability: 46.61719 Å^3
• Polar Surface Area: 106.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds