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

• ChemBase ID: 225819
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: n1(c2c(cc1)cc(C(=O)NCCc1c3c([nH]c1)ccc(c3)OC)cc2)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1ccc3c(c1)ccn3C)c[nH]2
• InChI: InChI=1S/C21H21N3O2/c1-24-10-8-14-11-15(3-6-20(14)24)21(25)22-9-7-16-13-23-19-5-4-17(26-2)12-18(16)19/h3-6,8,10-13,23H,7,9H2,1-2H3,(H,22,25)
• InChIKey: BFWNZOZYZOIEQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281729
• PubChem CID: 71753588

CALCULATED PROPERTIES

• Acid pKa: 14.970571
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3242252
• LogD (pH = 7.4): 3.3242252
• Log P: 3.3242252
• Molar Refractivity: 102.9336 cm^3
• Polarizability: 41.176384 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