N-[2-(1H-indol-3-yl)ethyl]-2-(5-methoxy-1H-indol-1-yl)acetamide

• ChemBase ID: 221884
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: n1(c2c(cc1)cc(cc2)OC)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc2c(c1)ccn2CC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H21N3O2/c1-26-17-6-7-20-15(12-17)9-11-24(20)14-21(25)22-10-8-16-13-23-19-5-3-2-4-18(16)19/h2-7,9,11-13,23H,8,10,14H2,1H3,(H,22,25)
• InChIKey: USDFSRFWEQGGIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-2-(5-methoxy-1H-indol-1-yl)acetamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-2-(5-methoxyindol-1-yl)acetamide

Database IDs

• PubChem SID: 164277794
• PubChem CID: 29148501

CALCULATED PROPERTIES

• Acid pKa: 15.503077
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1446257
• LogD (pH = 7.4): 3.1446257
• Log P: 3.1446257
• Molar Refractivity: 101.762 cm^3
• Polarizability: 41.485245 Å^3
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds