3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide

• ChemBase ID: 227011
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)CCc1cc2c(OCC2)cc1
• Canonical SMILES: O=C(CCc1ccc2c(c1)CCO2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H22N2O2/c24-21(8-6-15-5-7-20-16(13-15)10-12-25-20)22-11-9-17-14-23-19-4-2-1-3-18(17)19/h1-5,7,13-14,23H,6,8-12H2,(H,22,24)
• InChIKey: LDXXHKOEMADLLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282921
• PubChem CID: 71754153

CALCULATED PROPERTIES

• Acid pKa: 15.68364
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4664097
• LogD (pH = 7.4): 3.4664097
• Log P: 3.4664097
• Molar Refractivity: 98.9124 cm^3
• Polarizability: 39.121788 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds