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

• ChemBase ID: 204999
• Molecular Formular: C25H26N4O2
• Molecular Mass: 414.49954
• Monoisotopic Mass: 414.20557609
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccccc1)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2)NCCCN1CCOCC1
• InChI: InChI=1S/C25H26N4O2/c30-25(26-11-6-12-29-13-15-31-16-14-29)22-17-20-19-9-4-5-10-21(19)27-24(20)23(28-22)18-7-2-1-3-8-18/h1-5,7-10,17,27H,6,11-16H2,(H,26,30)
• InChIKey: MMZHVMRZTVKFPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260909
• PubChem CID: 5575492

CALCULATED PROPERTIES

• Acid pKa: 12.378092
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7639747
• LogD (pH = 7.4): 3.094374
• Log P: 3.2265594
• Molar Refractivity: 121.6416 cm^3
• Polarizability: 50.439663 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