4-{1-[4-(propan-2-yl)phenyl]-9H-pyrido[3,4-b]indole-3-carbonyl}morpholine

• ChemBase ID: 207677
• Molecular Formular: C25H25N3O2
• Molecular Mass: 399.4849
• Monoisotopic Mass: 399.19467706
• SMILES: c12c(cc(nc2c2ccc(cc2)C(C)C)C(=O)N2CCOCC2)c2c([nH]1)cccc2
• Canonical SMILES: O=C(c1nc(c2ccc(cc2)C(C)C)c2c(c1)c1ccccc1[nH]2)N1CCOCC1
• InChI: InChI=1S/C25H25N3O2/c1-16(2)17-7-9-18(10-8-17)23-24-20(19-5-3-4-6-21(19)26-24)15-22(27-23)25(29)28-11-13-30-14-12-28/h3-10,15-16,26H,11-14H2,1-2H3
• InChIKey: ZTGJBKINBJGLDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[4-(propan-2-yl)phenyl]-9H-pyrido[3,4-b]indole-3-carbonyl}morpholine
• IUPAC Traditional name: 4-[1-(4-isopropylphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]morpholine

Database IDs

• PubChem SID: 164263587
• PubChem CID: 5577383

CALCULATED PROPERTIES

• Acid pKa: 12.376927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6166353
• LogD (pH = 7.4): 4.6166363
• Log P: 4.6166406
• Molar Refractivity: 117.8446 cm^3
• Polarizability: 48.839855 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds