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

• ChemBase ID: 205920
• Molecular Formular: C25H25ClN4O2
• Molecular Mass: 448.9446
• Monoisotopic Mass: 448.16660374
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCCN1CCOCC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1nc(c2ccccc2Cl)c2c(c1)c1ccccc1[nH]2)NCCCN1CCOCC1
• InChI: InChI=1S/C25H25ClN4O2/c26-20-8-3-1-7-18(20)23-24-19(17-6-2-4-9-21(17)28-24)16-22(29-23)25(31)27-10-5-11-30-12-14-32-15-13-30/h1-4,6-9,16,28H,5,10-15H2,(H,27,31)
• InChIKey: IOYFCNABZRZYLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261830
• PubChem CID: 5576183

CALCULATED PROPERTIES

• Acid pKa: 12.234273
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3689368
• LogD (pH = 7.4): 3.6986675
• Log P: 3.830604
• Molar Refractivity: 126.4464 cm^3
• Polarizability: 52.24838 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds