N-[2-(6-chloro-1H-indol-1-yl)ethyl]-4-phenyloxane-4-carboxamide

• ChemBase ID: 225157
• Molecular Formular: C22H23ClN2O2
• Molecular Mass: 382.88322
• Monoisotopic Mass: 382.14480567
• SMILES: n1(c2c(cc1)ccc(c2)Cl)CCNC(=O)C1(c2ccccc2)CCOCC1
• Canonical SMILES: Clc1ccc2c(c1)n(CCNC(=O)C1(CCOCC1)c1ccccc1)cc2
• InChI: InChI=1S/C22H23ClN2O2/c23-19-7-6-17-8-12-25(20(17)16-19)13-11-24-21(26)22(9-14-27-15-10-22)18-4-2-1-3-5-18/h1-8,12,16H,9-11,13-15H2,(H,24,26)
• InChIKey: LHBAPULVYJYDCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-chloro-1H-indol-1-yl)ethyl]-4-phenyloxane-4-carboxamide
• IUPAC Traditional name: N-[2-(6-chloroindol-1-yl)ethyl]-4-phenyloxane-4-carboxamide

Database IDs

• PubChem SID: 164281067
• PubChem CID: 56723718

CALCULATED PROPERTIES

• Acid pKa: 15.0317545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0324154
• LogD (pH = 7.4): 4.0324154
• Log P: 4.0324154
• Molar Refractivity: 107.5863 cm^3
• Polarizability: 42.896065 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds