6-chloro-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one

• ChemBase ID: 193609
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: c12[nH]c3c(c1CCNC2=O)cc(cc3)Cl
• Canonical SMILES: Clc1ccc2c(c1)c1CCNC(=O)c1[nH]2
• InChI: InChI=1S/C11H9ClN2O/c12-6-1-2-9-8(5-6)7-3-4-13-11(15)10(7)14-9/h1-2,5,14H,3-4H2,(H,13,15)
• InChIKey: LEAGCIWJKRFYRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one
• IUPAC Traditional name: 6-chloro-2H,3H,4H,9H-pyrido[3,4-b]indol-1-one

Database IDs

• PubChem SID: 164249519
• PubChem CID: 197964

CALCULATED PROPERTIES

• Acid pKa: 12.014232
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.7102584
• LogD (pH = 7.4): 1.7102492
• Log P: 1.7102585
• Molar Refractivity: 59.1115 cm^3
• Polarizability: 23.184011 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds