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

• ChemBase ID: 226998
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: C1(=CN(CCc2c1[nH]c1c2cccc1)C)C(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1=CN(C)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C22H22N2O3/c1-24-11-10-16-15-6-4-5-7-18(15)23-21(16)17(13-24)22(25)14-8-9-19(26-2)20(12-14)27-3/h4-9,12-13,23H,10-11H2,1-3H3
• InChIKey: NVJQDWAACMZZLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282908
• PubChem CID: 71754140

CALCULATED PROPERTIES

• Acid pKa: 15.06548
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2125826
• LogD (pH = 7.4): 3.285603
• Log P: 3.2866182
• Molar Refractivity: 106.4651 cm^3
• Polarizability: 41.43349 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds