10-benzyl-2-methyl-1H,2H,3H,4H,5H,10H-azepino[3,4-b]indol-1-one

• ChemBase ID: 185326
• Molecular Formular: C20H20N2O
• Molecular Mass: 304.3856
• Monoisotopic Mass: 304.15756327
• SMILES: c12n(c3c(c1CCCN(C2=O)C)cccc3)Cc1ccccc1
• Canonical SMILES: CN1CCCc2c(C1=O)n(Cc1ccccc1)c1c2cccc1
• InChI: InChI=1S/C20H20N2O/c1-21-13-7-11-17-16-10-5-6-12-18(16)22(19(17)20(21)23)14-15-8-3-2-4-9-15/h2-6,8-10,12H,7,11,13-14H2,1H3
• InChIKey: BGHXSZIWOBGEKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-benzyl-2-methyl-1H,2H,3H,4H,5H,10H-azepino[3,4-b]indol-1-one
• IUPAC Traditional name: 10-benzyl-2-methyl-3H,4H,5H-azepino[3,4-b]indol-1-one

Database IDs

• PubChem SID: 164241236
• PubChem CID: 775707

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7226074
• LogD (pH = 7.4): 3.7226076
• Log P: 3.7226076
• Molar Refractivity: 93.3137 cm^3
• Polarizability: 36.41945 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds