N-[2-(morpholin-4-yl)-2-oxoethyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

• ChemBase ID: 221085
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)N1CCOCC1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)NCC(=O)N1CCOCC1
• InChI: InChI=1S/C18H22N4O3/c23-17(21-7-9-25-10-8-21)11-19-18(24)22-6-5-14-13-3-1-2-4-15(13)20-16(14)12-22/h1-4,20H,5-12H2,(H,19,24)
• InChIKey: DOUKCTGILYBWAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(morpholin-4-yl)-2-oxoethyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide
• IUPAC Traditional name: N-[2-(morpholin-4-yl)-2-oxoethyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

Database IDs

• PubChem SID: 164276995
• PubChem CID: 42507208

CALCULATED PROPERTIES

• Acid pKa: 14.81652
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.009788556
• LogD (pH = 7.4): -0.009788564
• Log P: -0.00978855
• Molar Refractivity: 93.4936 cm^3
• Polarizability: 36.730724 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds