5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-1H,2H,3H,6H-azepino[4,5-b]indole

• ChemBase ID: 226865
• Molecular Formular: C22H20N2O3
• Molecular Mass: 360.4058
• Monoisotopic Mass: 360.14739251
• SMILES: C1(=CN(CCc2c1[nH]c1c2cccc1)C)C(=O)c1cc2c(OCCO2)cc1
• Canonical SMILES: CN1CCc2c(C(=C1)C(=O)c1ccc3c(c1)OCCO3)[nH]c1c2cccc1
• InChI: InChI=1S/C22H20N2O3/c1-24-9-8-16-15-4-2-3-5-18(15)23-21(16)17(13-24)22(25)14-6-7-19-20(12-14)27-11-10-26-19/h2-7,12-13,23H,8-11H2,1H3
• InChIKey: CSRYDCGOGHCMKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-1H,2H,3H,6H-azepino[4,5-b]indole
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-1H,2H,6H-azepino[4,5-b]indole

Database IDs

• PubChem SID: 164282775
• PubChem CID: 71754013

CALCULATED PROPERTIES

• Acid pKa: 15.065475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0416465
• LogD (pH = 7.4): 3.1140869
• Log P: 3.1150932
• Molar Refractivity: 104.4961 cm^3
• Polarizability: 40.698174 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds