1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one

• ChemBase ID: 222864
• Molecular Formular: C26H29N3O4
• Molecular Mass: 447.52616
• Monoisotopic Mass: 447.21580642
• SMILES: C(=O)(N1CCN(C(=O)CCCc2c[nH]c3c2cccc3)CC1)c1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccc2c(c1)OCCCO2)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H29N3O4/c30-25(8-3-5-20-18-27-22-7-2-1-6-21(20)22)28-11-13-29(14-12-28)26(31)19-9-10-23-24(17-19)33-16-4-15-32-23/h1-2,6-7,9-10,17-18,27H,3-5,8,11-16H2
• InChIKey: UMOLCHLVXTZECD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one

Database IDs

• PubChem SID: 164278774
• PubChem CID: 45490529

CALCULATED PROPERTIES

• Acid pKa: 16.170927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7405825
• LogD (pH = 7.4): 2.7405837
• Log P: 2.7405837
• Molar Refractivity: 126.0843 cm^3
• Polarizability: 49.313255 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds