N-{2-[(1-methyl-1H-indol-2-yl)formamido]ethyl}-1H-indole-6-carboxamide

• ChemBase ID: 222106
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCCNC(=O)c1cc2[nH]ccc2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)NCCNC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C21H20N4O2/c1-25-18-5-3-2-4-15(18)13-19(25)21(27)24-11-10-23-20(26)16-7-6-14-8-9-22-17(14)12-16/h2-9,12-13,22H,10-11H2,1H3,(H,23,26)(H,24,27)
• InChIKey: UOEWDJMGGPZURJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-indol-2-yl)formamido]ethyl}-1H-indole-6-carboxamide
• IUPAC Traditional name: N-{2-[(1-methylindol-2-yl)formamido]ethyl}-1H-indole-6-carboxamide

Database IDs

• PubChem SID: 164278016
• PubChem CID: 39377658

CALCULATED PROPERTIES

• Acid pKa: 14.698096
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.2648003
• LogD (pH = 7.4): 2.2648005
• Log P: 2.2648005
• Molar Refractivity: 105.0444 cm^3
• Polarizability: 41.4724 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