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

• ChemBase ID: 227234
• Molecular Formular: C21H21ClN2O2
• Molecular Mass: 368.85664
• Monoisotopic Mass: 368.1291556
• SMILES: [nH]1cc(c2c1ccc(c2)Cl)CCNC(=O)CCc1cc2c(OCC2)cc1
• Canonical SMILES: O=C(CCc1ccc2c(c1)CCO2)NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C21H21ClN2O2/c22-17-3-4-19-18(12-17)16(13-24-19)7-9-23-21(25)6-2-14-1-5-20-15(11-14)8-10-26-20/h1,3-5,11-13,24H,2,6-10H2,(H,23,25)
• InChIKey: ZRALMIJYLSXZCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283144
• PubChem CID: 71754365

CALCULATED PROPERTIES

• Acid pKa: 15.061998
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.070454
• LogD (pH = 7.4): 4.0704546
• Log P: 4.0704546
• Molar Refractivity: 103.7172 cm^3
• Polarizability: 40.95442 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