N-(2-hydroxy-2-phenylethyl)-1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 205069
• Molecular Formular: C27H23N3O3
• Molecular Mass: 437.48982
• Monoisotopic Mass: 437.17394161
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(OC)ccc1)C(=O)NCC(c1ccccc1)O
• Canonical SMILES: COc1cccc(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC(c1ccccc1)O
• InChI: InChI=1S/C27H23N3O3/c1-33-19-11-7-10-18(14-19)25-26-21(20-12-5-6-13-22(20)29-26)15-23(30-25)27(32)28-16-24(31)17-8-3-2-4-9-17/h2-15,24,29,31H,16H2,1H3,(H,28,32)
• InChIKey: GQBMNFMNFIEWBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-2-phenylethyl)-1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N-(2-hydroxy-2-phenylethyl)-1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164260979
• PubChem CID: 5868256

CALCULATED PROPERTIES

• Acid pKa: 12.337029
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.3029184
• LogD (pH = 7.4): 4.302918
• Log P: 4.3029227
• Molar Refractivity: 126.7209 cm^3
• Polarizability: 52.46145 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds