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

• ChemBase ID: 224267
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: c1(c[nH]c2c1cccc2)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1c[nH]c3c1cccc3)c[nH]2
• InChI: InChI=1S/C20H19N3O2/c1-25-14-6-7-19-16(10-14)13(11-22-19)8-9-21-20(24)17-12-23-18-5-3-2-4-15(17)18/h2-7,10-12,22-23H,8-9H2,1H3,(H,21,24)
• InChIKey: LBYJJXFIUOOQQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280177
• PubChem CID: 16766895

CALCULATED PROPERTIES

• Acid pKa: 12.418545
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.1005492
• LogD (pH = 7.4): 3.1005452
• Log P: 3.1005492
• Molar Refractivity: 98.0369 cm^3
• Polarizability: 39.42144 Å^3
• Polar Surface Area: 69.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds