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

• ChemBase ID: 222524
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCNC(=O)c1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)NCCNC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C21H20N4O2/c1-25-13-17(15-7-3-5-9-19(15)25)21(27)23-11-10-22-20(26)16-12-24-18-8-4-2-6-14(16)18/h2-9,12-13,24H,10-11H2,1H3,(H,22,26)(H,23,27)
• InChIKey: MHVPJRFKAFYIBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278434
• PubChem CID: 39378186

CALCULATED PROPERTIES

• Acid pKa: 12.41603
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.3447993
• LogD (pH = 7.4): 2.3447955
• Log P: 2.3447995
• Molar Refractivity: 105.1669 cm^3
• Polarizability: 41.477245 Å^3
• Polar Surface Area: 78.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds