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

• ChemBase ID: 225816
• Molecular Formular: C21H20N2O3
• Molecular Mass: 348.3951
• Monoisotopic Mass: 348.14739251
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)c2cc3c(OCCCO3)cc2)C1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCCO2)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H20N2O3/c24-21(14-6-7-19-20(12-14)26-11-3-10-25-19)23-9-8-18-16(13-23)15-4-1-2-5-17(15)22-18/h1-2,4-7,12,22H,3,8-11,13H2
• InChIKey: PNUZHQSHKQIBAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281726
• PubChem CID: 41268774

CALCULATED PROPERTIES

• Acid pKa: 15.514107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3987534
• LogD (pH = 7.4): 2.398754
• Log P: 2.398754
• Molar Refractivity: 99.7492 cm^3
• Polarizability: 38.897217 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds