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

• ChemBase ID: 13813
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c12c3c([nH]c1ccc(c2)OC)C(=O)NCC3
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(=O)c1[nH]2
• InChI: InChI=1S/C12H12N2O2/c1-16-7-2-3-10-9(6-7)8-4-5-13-12(15)11(8)14-10/h2-3,6,14H,4-5H2,1H3,(H,13,15)
• InChIKey: PWARHDUWOJUADN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one
• IUPAC Traditional name: 6-methoxy-2H,3H,4H,9H-pyrido[3,4-b]indol-1-one
• Synonyms: 6-Methoxy-2,3,4,9-tetrahydro-1H-b-carbolin-1-one

Database IDs

• CAS Number: 17952-87-3
• MDL Number: MFCD00086220
• PubChem SID: 160977120
• PubChem CID: 87372

CALCULATED PROPERTIES

• Acid pKa: 12.455799
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9485425
• LogD (pH = 7.4): 0.9485392
• Log P: 0.94854254
• Molar Refractivity: 60.7699 cm^3
• Polarizability: 23.83633 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false