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

• ChemBase ID: 226645
• Molecular Formular: C21H20N2O2
• Molecular Mass: 332.3957
• Monoisotopic Mass: 332.15247789
• SMILES: C1(=CN(CCc2c1[nH]c1c2cccc1)C)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)C1=CN(C)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C21H20N2O2/c1-23-12-11-17-16-5-3-4-6-19(16)22-20(17)18(13-23)21(24)14-7-9-15(25-2)10-8-14/h3-10,13,22H,11-12H2,1-2H3
• InChIKey: OGNSBSAGCIKMNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282555
• PubChem CID: 71753803

CALCULATED PROPERTIES

• Acid pKa: 15.06604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.354404
• LogD (pH = 7.4): 3.443034
• Log P: 3.4442894
• Molar Refractivity: 100.0019 cm^3
• Polarizability: 38.93876 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds