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

• ChemBase ID: 205116
• Molecular Formular: C21H18BrN3O2
• Molecular Mass: 424.29052
• Monoisotopic Mass: 423.05823883
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(Br)ccc1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nc(c2cccc(c2)Br)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H18BrN3O2/c22-14-6-3-5-13(11-14)19-20-16(15-7-1-2-8-17(15)24-20)12-18(25-19)21(27)23-9-4-10-26/h1-3,5-8,11-12,24,26H,4,9-10H2,(H,23,27)
• InChIKey: KEARPJKGHPLKQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261026
• PubChem CID: 5575605

CALCULATED PROPERTIES

• Acid pKa: 12.359884
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.5050652
• LogD (pH = 7.4): 3.5050619
• Log P: 3.505066
• Molar Refractivity: 108.4631 cm^3
• Polarizability: 44.719078 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