2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 225645
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)c1cc3c(OCCCO3)cc1)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C22H22N2O4/c1-26-15-4-5-18-16(12-15)17-13-24(8-7-19(17)23-18)22(25)14-3-6-20-21(11-14)28-10-2-9-27-20/h3-6,11-12,23H,2,7-10,13H2,1H3
• InChIKey: WFBDTBOSSMRWDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indole

Database IDs

• PubChem SID: 164281555
• PubChem CID: 71753425

CALCULATED PROPERTIES

• Acid pKa: 15.842737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2410822
• LogD (pH = 7.4): 2.2410824
• Log P: 2.2410824
• Molar Refractivity: 106.2124 cm^3
• Polarizability: 41.409367 Å^3
• Polar Surface Area: 63.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds