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

• ChemBase ID: 204346
• Molecular Formular: C21H18FN3O2
• Molecular Mass: 363.3849232
• Monoisotopic Mass: 363.13830505
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)F)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nc(c2ccc(cc2)F)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H18FN3O2/c22-14-8-6-13(7-9-14)19-20-16(15-4-1-2-5-17(15)24-20)12-18(25-19)21(27)23-10-3-11-26/h1-2,4-9,12,24,26H,3,10-11H2,(H,23,27)
• InChIKey: QHJPVMYFNAVMKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260256
• PubChem CID: 5574830

CALCULATED PROPERTIES

• Acid pKa: 12.395422
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8790095
• LogD (pH = 7.4): 2.8790114
• Log P: 2.8790152
• Molar Refractivity: 101.0567 cm^3
• Polarizability: 41.75954 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