N-[2-(1H-indol-3-yl)ethyl]-2-(4-methyl-1H-indol-1-yl)acetamide

• ChemBase ID: 223756
• Molecular Formular: C21H21N3O
• Molecular Mass: 331.41094
• Monoisotopic Mass: 331.16846231
• SMILES: n1(c2c(cc1)c(ccc2)C)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cn1ccc2c1cccc2C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H21N3O/c1-15-5-4-8-20-17(15)10-12-24(20)14-21(25)22-11-9-16-13-23-19-7-3-2-6-18(16)19/h2-8,10,12-13,23H,9,11,14H2,1H3,(H,22,25)
• InChIKey: LGPQFXSKCHRKAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-2-(4-methyl-1H-indol-1-yl)acetamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-2-(4-methylindol-1-yl)acetamide

Database IDs

• PubChem SID: 164279666
• PubChem CID: 49652465

CALCULATED PROPERTIES

• Acid pKa: 15.696697
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.8157184
• LogD (pH = 7.4): 3.8157184
• Log P: 3.8157184
• Molar Refractivity: 100.34 cm^3
• Polarizability: 40.782703 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds