2-cyclobutanecarbonyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 186826
• Molecular Formular: C16H18N2O
• Molecular Mass: 254.32692
• Monoisotopic Mass: 254.14191321
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)C1CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)C1CCC1
• InChI: InChI=1S/C16H18N2O/c19-16(11-4-3-5-11)18-9-8-15-13(10-18)12-6-1-2-7-14(12)17-15/h1-2,6-7,11,17H,3-5,8-10H2
• InChIKey: LFWGBDDKMXIYIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutanecarbonyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 2-cyclobutanecarbonyl-1H,3H,4H,5H-pyrido[4,3-b]indole

Database IDs

• PubChem SID: 164242736
• PubChem CID: 933177

CALCULATED PROPERTIES

• Acid pKa: 15.514251
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1958513
• LogD (pH = 7.4): 2.195852
• Log P: 2.195852
• Molar Refractivity: 75.2561 cm^3
• Polarizability: 30.036545 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds