N-[2-(1H-indol-3-yl)ethyl]-N'-(trimethyl-1H-pyrazol-4-yl)ethanediamide

• ChemBase ID: 223690
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(c(n(nc1C)C)C)NC(=O)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(C(=O)Nc1c(C)nn(c1C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N5O2/c1-11-16(12(2)23(3)22-11)21-18(25)17(24)19-9-8-13-10-20-15-7-5-4-6-14(13)15/h4-7,10,20H,8-9H2,1-3H3,(H,19,24)(H,21,25)
• InChIKey: XWPFSPSKRXTNEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-N'-(trimethyl-1H-pyrazol-4-yl)ethanediamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-N'-(trimethylpyrazol-4-yl)ethanediamide

Database IDs

• PubChem SID: 164279600
• PubChem CID: 49652416

CALCULATED PROPERTIES

• Acid pKa: 9.996663
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4572161
• LogD (pH = 7.4): 1.4569192
• Log P: 1.4579717
• Molar Refractivity: 108.5335 cm^3
• Polarizability: 36.986076 Å^3
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds