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

• ChemBase ID: 226131
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: n1(c2c(cc1)cc(cc2)OC)CCNC(=O)Cc1cc2c(OCCCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)ccn2CCNC(=O)Cc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C22H24N2O4/c1-26-18-4-5-19-17(15-18)7-9-24(19)10-8-23-22(25)14-16-3-6-20-21(13-16)28-12-2-11-27-20/h3-7,9,13,15H,2,8,10-12,14H2,1H3,(H,23,25)
• InChIKey: WQGYXIUSCRHVHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282041
• PubChem CID: 71692104

CALCULATED PROPERTIES

• Acid pKa: 15.357252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5673075
• LogD (pH = 7.4): 2.5673075
• Log P: 2.5673075
• Molar Refractivity: 106.4427 cm^3
• Polarizability: 42.36092 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds