2-(1H-indol-3-yl)-N-{2-[(1-methyl-1H-indol-2-yl)formamido]ethyl}acetamide

• ChemBase ID: 222745
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCCNC(=O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCCNC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C22H22N4O2/c1-26-19-9-5-2-6-15(19)12-20(26)22(28)24-11-10-23-21(27)13-16-14-25-18-8-4-3-7-17(16)18/h2-9,12,14,25H,10-11,13H2,1H3,(H,23,27)(H,24,28)
• InChIKey: GOGSWPPGGIQSSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)-N-{2-[(1-methyl-1H-indol-2-yl)formamido]ethyl}acetamide
• IUPAC Traditional name: 2-(1H-indol-3-yl)-N-{2-[(1-methylindol-2-yl)formamido]ethyl}acetamide

Database IDs

• PubChem SID: 164278655
• PubChem CID: 39378464

CALCULATED PROPERTIES

• Acid pKa: 15.42866
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.2449658
• LogD (pH = 7.4): 2.244966
• Log P: 2.244966
• Molar Refractivity: 109.0958 cm^3
• Polarizability: 43.53605 Å^3
• Polar Surface Area: 78.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds