1-(3-bromophenyl)-N-(2-hydroxyethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 206462
• Molecular Formular: C20H16BrN3O2
• Molecular Mass: 410.26394
• Monoisotopic Mass: 409.04258877
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(Br)ccc1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nc(c2cccc(c2)Br)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H16BrN3O2/c21-13-5-3-4-12(10-13)18-19-15(14-6-1-2-7-16(14)23-19)11-17(24-18)20(26)22-8-9-25/h1-7,10-11,23,25H,8-9H2,(H,22,26)
• InChIKey: SFPGMNWYVUHGQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262372
• PubChem CID: 5576230

CALCULATED PROPERTIES

• Acid pKa: 12.358307
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.4451056
• LogD (pH = 7.4): 3.445102
• Log P: 3.4451063
• Molar Refractivity: 103.5977 cm^3
• Polarizability: 42.87743 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds