2,2-dimethyl-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one

• ChemBase ID: 187443
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C16H20N2O/c1-16(2,3)15(19)18-9-8-14-12(10-18)11-6-4-5-7-13(11)17-14/h4-7,17H,8-10H2,1-3H3
• InChIKey: CNGAYVPJEJCGHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one
• IUPAC Traditional name: 2,2-dimethyl-1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one

Database IDs

• PubChem SID: 164243353
• PubChem CID: 933408

CALCULATED PROPERTIES

• Acid pKa: 15.514249
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7710226
• LogD (pH = 7.4): 2.7710235
• Log P: 2.7710235
• Molar Refractivity: 76.9583 cm^3
• Polarizability: 30.776081 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