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

• ChemBase ID: 188417
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CN1C[C@H](CCC1)C
• Canonical SMILES: C[C@H]1CCCN(C1)CC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H25N3O/c1-14-5-4-9-21(11-14)13-19(23)22-10-8-18-16(12-22)15-6-2-3-7-17(15)20-18/h2-3,6-7,14,20H,4-5,8-13H2,1H3/t14-/m0/s1
• InChIKey: BKZZOCHFQOSGEN-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244327
• PubChem CID: 7078423

CALCULATED PROPERTIES

• Acid pKa: 15.514243
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.65490806
• LogD (pH = 7.4): 1.1158155
• Log P: 2.0783246
• Molar Refractivity: 93.2985 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