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

• ChemBase ID: 225357
• Molecular Formular: C20H19N3O
• Molecular Mass: 317.38436
• Monoisotopic Mass: 317.15281224
• SMILES: c12n(ccc2ccc(c1)C(=O)NCCn1ccc2c1cccc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C20H19N3O/c1-22-11-8-16-6-7-17(14-19(16)22)20(24)21-10-13-23-12-9-15-4-2-3-5-18(15)23/h2-9,11-12,14H,10,13H2,1H3,(H,21,24)
• InChIKey: CUAKYRLEEFWSRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281267
• PubChem CID: 56763564

CALCULATED PROPERTIES

• Acid pKa: 14.966691
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.494159
• LogD (pH = 7.4): 3.4941592
• Log P: 3.4941592
• Molar Refractivity: 96.0885 cm^3
• Polarizability: 38.70848 Å^3
• Polar Surface Area: 38.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds