2-(2-methylpiperidin-1-yl)-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one

• ChemBase ID: 188506
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CN1C(C)CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CN1CCCCC1C
• InChI: InChI=1S/C19H25N3O/c1-14-6-4-5-10-21(14)13-19(23)22-11-9-18-16(12-22)15-7-2-3-8-17(15)20-18/h2-3,7-8,14,20H,4-6,9-13H2,1H3
• InChIKey: NIKNCNXMKBNEKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpiperidin-1-yl)-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one
• IUPAC Traditional name: 2-(2-methylpiperidin-1-yl)-1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone

Database IDs

• PubChem SID: 164244416
• PubChem CID: 3702867

CALCULATED PROPERTIES

• Acid pKa: 15.514243
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5695967
• LogD (pH = 7.4): 1.2031319
• Log P: 2.1299267
• Molar Refractivity: 93.2457 cm^3
• Polarizability: 37.095947 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds