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

• ChemBase ID: 206530
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCCCN1CCOCC1)C
• Canonical SMILES: O=C(c1nc(C)c2c(c1)c1ccccc1[nH]2)NCCCN1CCOCC1
• InChI: InChI=1S/C20H24N4O2/c1-14-19-16(15-5-2-3-6-17(15)23-19)13-18(22-14)20(25)21-7-4-8-24-9-11-26-12-10-24/h2-3,5-6,13,23H,4,7-12H2,1H3,(H,21,25)
• InChIKey: VKHIUABAXUAVLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262440
• PubChem CID: 5576275

CALCULATED PROPERTIES

• Acid pKa: 12.919701
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.14306083
• LogD (pH = 7.4): 1.1912179
• Log P: 1.3248539
• Molar Refractivity: 101.4689 cm^3
• Polarizability: 41.15855 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds