N-[2-(1H-indol-3-yl)ethyl]-1-methyl-1H-indole-6-carboxamide

• ChemBase ID: 224275
• Molecular Formular: C20H19N3O
• Molecular Mass: 317.38436
• Monoisotopic Mass: 317.15281224
• SMILES: c12n(ccc2ccc(c1)C(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N3O/c1-23-11-9-14-6-7-15(12-19(14)23)20(24)21-10-8-16-13-22-18-5-3-2-4-17(16)18/h2-7,9,11-13,22H,8,10H2,1H3,(H,21,24)
• InChIKey: WWDAOJLIEJBDCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-1-methyl-1H-indole-6-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-1-methylindole-6-carboxamide

Database IDs

• PubChem SID: 164280185
• PubChem CID: 51052255

CALCULATED PROPERTIES

• Acid pKa: 14.955632
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.4818964
• LogD (pH = 7.4): 3.4818966
• Log P: 3.4818966
• Molar Refractivity: 96.4704 cm^3
• Polarizability: 38.70748 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds