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

• ChemBase ID: 217640
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: c1(oc2c(c1)cccc2)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1cc3c(o1)cccc3)c[nH]2
• InChI: InChI=1S/C20H18N2O3/c1-24-15-6-7-17-16(11-15)14(12-22-17)8-9-21-20(23)19-10-13-4-2-3-5-18(13)25-19/h2-7,10-12,22H,8-9H2,1H3,(H,21,23)
• InChIKey: KEFGIYSYOIUNMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273550
• PubChem CID: 16407638

CALCULATED PROPERTIES

• Acid pKa: 14.4876585
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0809116
• LogD (pH = 7.4): 3.0809116
• Log P: 3.0809116
• Molar Refractivity: 95.669 cm^3
• Polarizability: 38.56918 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds