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

• ChemBase ID: 207703
• Molecular Formular: C26H21N3O2
• Molecular Mass: 407.46384
• Monoisotopic Mass: 407.16337693
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccccc1)C(=O)NCC(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)CNC(=O)c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C26H21N3O2/c30-23(17-9-3-1-4-10-17)16-27-26(31)22-15-20-19-13-7-8-14-21(19)28-25(20)24(29-22)18-11-5-2-6-12-18/h1-15,23,28,30H,16H2,(H,27,31)
• InChIKey: BERBVAKRLZOCFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263613
• PubChem CID: 6156657

CALCULATED PROPERTIES

• Acid pKa: 12.36811
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.4605885
• LogD (pH = 7.4): 4.4605894
• Log P: 4.4605937
• Molar Refractivity: 120.2577 cm^3
• Polarizability: 49.998203 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds