4-[1-(3-bromophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]morpholine

• ChemBase ID: 205777
• Molecular Formular: C22H18BrN3O2
• Molecular Mass: 436.30122
• Monoisotopic Mass: 435.05823883
• SMILES: c12c(cc(nc2c2cc(Br)ccc2)C(=O)N2CCOCC2)c2c([nH]1)cccc2
• Canonical SMILES: Brc1cccc(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H18BrN3O2/c23-15-5-3-4-14(12-15)20-21-17(16-6-1-2-7-18(16)24-21)13-19(25-20)22(27)26-8-10-28-11-9-26/h1-7,12-13,24H,8-11H2
• InChIKey: OGAVGOCFKJERIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(3-bromophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]morpholine
• IUPAC Traditional name: 4-[1-(3-bromophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]morpholine

Database IDs

• PubChem SID: 164261687
• PubChem CID: 5576085

CALCULATED PROPERTIES

• Acid pKa: 12.340376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1403832
• LogD (pH = 7.4): 4.1403794
• Log P: 4.1403837
• Molar Refractivity: 111.2766 cm^3
• Polarizability: 45.904724 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds