2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(1H-indol-3-ylformamido)ethyl]acetamide

• ChemBase ID: 222781
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: c1(c[nH]c2c1cccc2)C(=O)NCCNC(=O)Cc1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCCCO2)NCCNC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N3O4/c26-21(13-15-6-7-19-20(12-15)29-11-3-10-28-19)23-8-9-24-22(27)17-14-25-18-5-2-1-4-16(17)18/h1-2,4-7,12,14,25H,3,8-11,13H2,(H,23,26)(H,24,27)
• InChIKey: NOZSHYUASZOORB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(1H-indol-3-ylformamido)ethyl]acetamide
• IUPAC Traditional name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(1H-indol-3-ylformamido)ethyl]acetamide

Database IDs

• PubChem SID: 164278691
• PubChem CID: 45490468

CALCULATED PROPERTIES

• Acid pKa: 12.416293
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.575619
• LogD (pH = 7.4): 1.575615
• Log P: 1.5756191
• Molar Refractivity: 109.0579 cm^3
• Polarizability: 42.684326 Å^3
• Polar Surface Area: 92.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds