N-[2-(1H-indol-3-yl)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase ID: 218977
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H21N3O2/c1-24-19-8-7-16(26-2)11-15(19)12-20(24)21(25)22-10-9-14-13-23-18-6-4-3-5-17(14)18/h3-8,11-13,23H,9-10H2,1-2H3,(H,22,25)
• InChIKey: OFVRLQIQWRXEOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-5-methoxy-1-methylindole-2-carboxamide

Database IDs

• PubChem SID: 164274887
• PubChem CID: 16408910

CALCULATED PROPERTIES

• Acid pKa: 15.761845
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2442262
• LogD (pH = 7.4): 3.2442265
• Log P: 3.2442265
• Molar Refractivity: 102.8111 cm^3
• Polarizability: 41.183857 Å^3
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds