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

• ChemBase ID: 219687
• Molecular Formular: C21H21N3O
• Molecular Mass: 331.41094
• Monoisotopic Mass: 331.16846231
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H21N3O/c1-14-18(17-7-3-5-9-20(17)24-14)12-21(25)22-11-10-15-13-23-19-8-4-2-6-16(15)19/h2-9,13,23-24H,10-12H2,1H3,(H,22,25)
• InChIKey: YTGHXTSPLFTESF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275597
• PubChem CID: 16409578

CALCULATED PROPERTIES

• Acid pKa: 15.690741
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 3.4379473
• LogD (pH = 7.4): 3.4379473
• Log P: 3.4379473
• Molar Refractivity: 100.7748 cm^3
• Polarizability: 40.779865 Å^3
• Polar Surface Area: 60.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds