2-(1H-indol-1-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide

• ChemBase ID: 225754
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: n1(ccc2c1cccc2)CC(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)Cn1ccc2c1cccc2
• InChI: InChI=1S/C23H26N2O3/c1-27-20-8-6-19(7-9-20)23(11-14-28-15-12-23)17-24-22(26)16-25-13-10-18-4-2-3-5-21(18)25/h2-10,13H,11-12,14-17H2,1H3,(H,24,26)
• InChIKey: JHJJCFQKBJQVQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-1-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-(indol-1-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide

Database IDs

• PubChem SID: 164281664
• PubChem CID: 49752942

CALCULATED PROPERTIES

• Acid pKa: 15.48919
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.966321
• LogD (pH = 7.4): 2.966321
• Log P: 2.966321
• Molar Refractivity: 109.0945 cm^3
• Polarizability: 43.559433 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds