2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol

• ChemBase ID: 189836
• Molecular Formular: C17H16N2O
• Molecular Mass: 264.32174
• Monoisotopic Mass: 264.12626314
• SMILES: c12[nH]c3c(c1CCNC2c1c(O)cccc1)cccc3
• Canonical SMILES: Oc1ccccc1C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C17H16N2O/c20-15-8-4-2-6-13(15)16-17-12(9-10-18-16)11-5-1-3-7-14(11)19-17/h1-8,16,18-20H,9-10H2
• InChIKey: DLRFYHZDPBAQHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol
• IUPAC Traditional name: 2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol

Database IDs

• PubChem SID: 164245746
• PubChem CID: 201168

CALCULATED PROPERTIES

• Acid pKa: 8.136643
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.147721
• LogD (pH = 7.4): 1.6968746
• Log P: 2.2973506
• Molar Refractivity: 79.8433 cm^3
• Polarizability: 32.039722 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds