N-(4-chlorophenyl)-2-{5-oxo-1H,2H,3H,4H,5H,6H-azepino[4,5-b]indol-4-yl}acetamide hydrochloride

• ChemBase ID: 216287
• Molecular Formular: C20H19Cl2N3O2
• Molecular Mass: 404.28976
• Monoisotopic Mass: 403.08543222
• SMILES: c12[nH]c3c(c1CCNC(C2=O)CC(=O)Nc1ccc(Cl)cc1)cccc3.Cl
• Canonical SMILES: Clc1ccc(cc1)NC(=O)CC1NCCc2c(C1=O)[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C20H18ClN3O2.ClH/c21-12-5-7-13(8-6-12)23-18(25)11-17-20(26)19-15(9-10-22-17)14-3-1-2-4-16(14)24-19;/h1-8,17,22,24H,9-11H2,(H,23,25);1H
• InChIKey: IQTQNFNIPXTAPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-2-{5-oxo-1H,2H,3H,4H,5H,6H-azepino[4,5-b]indol-4-yl}acetamide hydrochloride
• IUPAC Traditional name: N-(4-chlorophenyl)-2-{5-oxo-1H,2H,3H,4H,6H-azepino[4,5-b]indol-4-yl}acetamide hydrochloride

Database IDs

• PubChem SID: 164272197
• PubChem CID: 71753255

CALCULATED PROPERTIES

• Acid pKa: 13.203253
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.291895
• LogD (pH = 7.4): 3.0371883
• Log P: 3.0632944
• Molar Refractivity: 102.4801 cm^3
• Polarizability: 40.00774 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds