1-methyl-9H-pyrido[3,4-b]indol-3-ol

• ChemBase ID: 189026
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: [nH]1c2c(c3c1cccc3)cc(nc2C)O
• Canonical SMILES: Oc1nc(C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C12H10N2O/c1-7-12-9(6-11(15)13-7)8-4-2-3-5-10(8)14-12/h2-6,14H,1H3,(H,13,15)
• InChIKey: FQLGCNFXJPRFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-9H-pyrido[3,4-b]indol-3-ol
• IUPAC Traditional name: 1-methyl-9H-pyrido[3,4-b]indol-3-ol

Database IDs

• PubChem SID: 164244936
• PubChem CID: 343420

CALCULATED PROPERTIES

• Acid pKa: 12.887396
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2954702
• LogD (pH = 7.4): 2.2954743
• Log P: 2.2954757
• Molar Refractivity: 58.2012 cm^3
• Polarizability: 24.614119 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds